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萝巴新 | 483-04-5

萝巴新
Ajmalicine
483-04-5
C21H24N2O3
352.4269
如需查看该化合物的详细结构式,mol文件,smile,InChi 请点击:萝巴新结构式
441975
简介
Ajmalicine (Raubasine) 是一种有效的抗肾上腺素 (adrenolytic) 剂,优先阻断 α1-肾上腺素受体 (α1-adrenoceptor)。Ajmalicine 是一种可逆性但非竞争性尼古丁受体 (nicotine receptor) 完全抑制剂,其 IC50 为 72.3 μM。Ajmalicine 还可用于降压、蛇毒,具有镇静活性。
名称和标识符
MDL MFCD00042748
InChIKey GRTOGORTSDXSFK-XJTZBENFSA-N
Inchi 1S/C21H24N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-6,11-12,15-16,19,22H,7-10H2,1-2H3/t12-,15-,16+,19-/m0/s1
SMILES O1C([H])=C(C(=O)OC([H])([H])[H])[C@@]2([H])C([H])([H])[C@@]3([H])C4=C(C5=C([H])C([H])=C([H])C([H])=C5N4[H])C([H])([H])C([H])([H])N3C([H])([H])[C@]2([H])[C@]1([H])C([H])([H])[H]
BRN 0097268
别名信息
- 中文别名 -
  • 萝巴新
  • 阿吗碱
  • 阿马碱
  • 阿马碱,Ajmalicine,植物提取物,标准品,对照品
  • 萝巴辛
  • 阿马碱:阿义吗啉
  • 阿马林
  • 阿吗里新
  • 四氢蛇根碱
  • δ-育亨宾碱
- 英文别名 -
  • Raubasine
  • Ajmalicine
  • (19alpha)-16,17-Didehydro-19-methyloxayohimban-16-carboxylic acid methyl ester
  • AJMALICINE(P) PrintBack
  • fluoroajmalicine
  • Lamuran
  • Ranitol
  • Raubasil
  • RAUBASIN
  • Rauvasan
  • Sarpan
  • Tensyl
  • Vincain
  • Vincein
  • Vinceine
  • yochimbine
  • δ-Yohimbine
  • Vincaine
  • [ "Vincaine" ]
  • delta-Yohimbine
  • Ajmalicin
  • Circolene
  • py-Tetrahydroserpentine
  • Tetrahydroserpentine
  • Substance II
  • Hydrosarpan
  • Raumalina
  • Raubaserp
  • Alkaloid F
  • RAUWOLFIA SERPENTINA ROOT
  • Alkaloid C
  • Alkaloid II
  • 4QJL8OX71Z
  • Tetrahydroalstonine
  • CHEMBL123325
  • NCGC00016647-01
  • KBioSS_001255
  • MFCD00042748
  • KBio2_003823
  • 483-04-5
  • PYTETRAHYDROSERPENTINE
  • Lamuran (TN)
  • NCGC00016647-02
  • 8063-17-0
  • DivK1c_006521
  • (4S,4aR,13bS,14aS)-methyl 4-methyl-
  • 19b-methyl-16-methoxycarbonyl-16,17-didehydro-oxayohimbane
  • UNII-4QJL8OX71Z
  • RAUBASINE [WHO-DD]
  • BDBM50030612
  • CAS-6474-90-4
  • GTPL8746
  • BPBio1_000512
  • Raubasine (DCF)
  • Prestwick2_000592
  • 4a,5,7,8,13,13b,14,14a-octahydro-4H-indolo
  • Isoarteril
  • CS-0018230
  • SpecPlus_000425
  • Raubasine,(S)
  • Methyl 16,17-didehydro-19alpha-methyl-18-oxayohimban-16-carboxylat
  • BRN 0097268
  • DTXSID60904151
  • BRD-K83028735-003-03-8
  • Oxayohimban-16-carboxylic acid, 16,17-didehydro-19-methyl-, methylester, (19a)-
  • SPBio_002683
  • (19.ALPHA.)-16,17-DIDEHYDRO-19-METHYLOXAYOHIMBAN-16-CARBOXYLIC ACID METHYL ESTER
  • SCHEMBL309914
  • C09024
  • (19alpha)-16,17-Didehydro-19-methyl-oxayohimban-16-carboxylic acid methyl ester
  • Methyl (19-methyl-16,17-dehydro-18-oxa-3alpha,15alpha,19beta,20beta-yohimban-16-carboxylat)
  • methyl (4S,4aR,13bS,14aS)-4-methyl-4a,5,7,8,13,13b,14,14a-octahydro-4H-indolo[2,3-a]pyrano[3,4-g]quinolizine-1-carboxylate
  • KBio2_001255
  • Oxayohimban-16-carboxylic acid, 16,17-didehydro-19-methyl-, methyl ester, (19-alpha)-
  • RAUBASINE [MI]
  • EINECS 207-589-5
  • methyl (1S,15R,16S,20S)-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.0^{2,10}.0^{4,9}.0^{15,20}]henicosa-2(10),4,6,8,18-pentaene-19-carboxylate
  • Q412957
  • AKOS015895125
  • Ajmalicine(-Yohimbine)
  • 4-27-00-07927 (Beilstein Handbook Reference)
  • NCGC00016647-04
  • Oxayohimban-16-carboxylicacid, 16,17-didehydro-19-methyl-, methyl ester, (19a)-
  • (4S,4aR,13bS,14aS)-methyl 4-methyl-4a,5,7,8,13,13b,14,14a-octahydro-4H-indolo[2,3-a]pyrano[3,4-g]quinolizine-1-carboxylate
  • HY-N1919
  • Prestwick3_000592
  • NSC-72133
  • GRTOGORTSDXSFK-XJTZBENFSA-N
  • D08470
  • Cristanyl
  • (7aR,8S,11aS,12aS)-8-Methyl-5,6,7a,8,11a,12,12a,13-octahydro-7H-9-oxa-6a,13-diaza-indeno[2,1-a]anthracene-11-carboxylic acid methyl ester
  • Prestwick1_000592
  • ACon1_001630
  • methyl (1S,15R,16S,20S)-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,18-pentaene-19-carboxylate
  • MEGxp0_001818
  • Oxayohimban-16-carboxylic acid, 16,17-didehydro-19-methyl-, methyl ester, (19-.alpha).-
  • RAUBASINE [MART.]
  • Prestwick0_000592
  • AJN
  • AS-35306
  • NCGC00016647-06
  • methyl (19alpha)-19-methyl-16,17-didehydrooxayohimban-16-carboxylate
  • .delta.-Yohimbine
  • W-106052
  • [2,3-a]pyrano[3,4-g]quinolizine-1-carboxylate
  • NCGC00016647-03
  • methyl (1S,15R,16S,20S)-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.0^{2,10}.0^{4,9}.0^{15,20}]henicosa-2(10),4(9),5,7,18-pentaene-19-carboxylate
  • EN300-7385816
  • BRD-K83028735-001-01-6
  • KBio2_006391
  • BSPBio_000464
  • 16,17-Didehydro-19-methyloxayohimban-16-carboxylic acid methyl ester
  • CHEBI:2524
  • CAS-4373-34-6
  • Spectrum_000775
  • KBio1_001465
  • rauwolfia alkaloid
  • Methyl (19alpha)-19-methyl-16,17-didehydro-18-oxayohimban-16-carboxylate
  • AC-20175
  • NSC 72133
  • NS00009801
  • B0005-188438
  • Oxayohimban-16-carboxylic acid,17-didehydro-19-methyl-, methyl ester, (19.alpha.)-
  • FT-0621941
  • DTXSID10863385
  • AKOS021983176
  • Alstonine,4,5,6-tetrahydro-, (3.alpha.)-
  • SMR000107477
  • HMS2271A14
  • AKOS000730693
  • methyl 16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,18-pentaene-19-carboxylate
  • NSC-95087
  • MLS002540766
  • 16,17-Didehydro-19.alpha.-methyloxayohimban-16-carboxylic acid methyl ester
  • (-)-Ajmalicin
  • WLN: T F6 D5 C666 EM ON SO TU&&TTTJ R1 UVO1
  • methyl 19-methyl-16,17-didehydro-18-oxayohimban-16-carboxylate
  • Alstonine,4,5,6-tetrahydro-
  • L001109
  • METHYL 4-METHYL-4A,5,7,8,13,13B,14,14A-OCTAHYDRO-4H-PYRANO[4',3':4,5]PYRIDO[2,1-A]BETA-CARBOLINE-1-CARBOXYLATE
  • (+)-19-Epiajmalicine
  • (+)-19-epi-Ajmalicine
  • 19-epi-Ajmalicine
  • GRTOGORTSDXSFK-UHFFFAOYSA-N
  • VU0002262-1
  • B2703-458081
  • Oxayohimban-16-carboxylic acid, 16,17-didehydro-19-methyl-, methyl ester, (19-alpha)- (9CI)
  • BDBM30993
  • MLS000111555
  • NSC95087
  • Raubasin
  • HMS1607K01
  • NCI60_041515
  • NSC72115
  • cid_251561
  • SCHEMBL309915
  • SR-01000625463-4
  • Oxayohimban-16-carboxylic acid,17-didehydro-19-methyl-, methyl ester, (19.alpha.,20.alpha.)-
  • Methyl 19-methyl-16,17-didehydrooxayohimban-16-carboxylate #
  • CHEMBL1604074
  • NCI60_041492
  • Oxayohimban-16-carboxylic acid, 16,17-didehydro-19-methyl-, methyl ester, (19.alpha.)-
  • CCG-103005
  • SR-01000625463
  • FT-0775777
  • NSC72133
物化性质
实验特性
LogP 3.11670
PSA 54.56000
折射率 1.6500 (estimate)
沸点 486.04°C (rough estimate)
熔点 ~258 °C (dec.)
闪点 270.7±30.1 °C
颜色与性状 Cryst.
溶解性 溶于甲醇、氯仿和吡啶。
比旋光度 D20 -60° (c = 0.5 in chloroform); D20 -45° (c = 0.5 in pyridine); D20 -39° (c = 0.25 in methanol)
密度 1.1823 (rough estimate)
计算特性
精确分子量 352.17900
氢键供体数量 1
氢键受体数量 4
可旋转化学键数量 2
同位素质量 352.17869263 g/mol
重原子数量 26
复杂度 606
同位素原子数量 0
确定原子立构中心数量 4
不确定原子立构中心数量 0
确定化学键立构中心数量 0
不确定化学键立构中心数量 0
共价键单元数量 1
疏水参数计算参考值(XlogP) 2.7
表面电荷 0
拓扑分子极性表面积 54.6
分子量 352.4
国际标准相关数据
EINECS 72133
相关文献
专业数据库参考
PubChemId 441975
参考资料
Beilstein 97268
化合物详情(旧版)

萝巴新的质谱图

萝巴新/483-04-5的质谱图

扩展阅读
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