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尼莫克汀 | 102130-84-7

尼莫克汀结构式图片|102130-84-7结构式图片
尼莫克汀
Milbemycin B,5-O-demethyl-28-deoxy-25-[(1E)-1,3-dimethyl-1-buten-1-yl]-6,28-epoxy-23-hydroxy-,(6R,23S)-
102130-84-7
C36H52O8
612.79328
如需查看该化合物的详细结构式,mol文件,smile,InChi 请点击:尼莫克汀结构式
6436124
尼莫克汀价格
名称和标识符
InChIKey YNFMRVVYUVPIAN-ZPQCPOIQSA-N
Inchi InChI=1S/C36H52O8/c1-20(2)13-24(6)32-25(7)30(37)18-35(44-32)17-28-16-27(43-35)12-11-22(4)14-21(3)9-8-10-26-19-41-33-31(38)23(5)15-29(34(39)42-28)36(26,33)40/h8-11,13,15,20-21,25,27-33,37-38,40H,12,14,16-19H2,1-7H3/b9-8?,22-11?,24-13+,26-10?/t21-,25-,27+,28-,29-,30-,31+,32+,33+,35-,36+/m0/s1
SMILES CC(C)/C=C(\C)/[C@@H]1[C@@H](C)[C@H](C[C@]2(C[C@@H]3C[C@@H](CC=C(C)C[C@@H](C)C=CC=C4CO[C@@H]5[C@@H](C(=C[C@@H](C(=O)O3)[C@]45O)C)O)O2)O1)O
别名信息
- 中文别名 -
  • 奈马克丁
  • 尼莫克汀
  • 奈马替丁
- 英文别名 -
  • Milbemycin B,5-O-demethyl-28-deoxy-25-[(1E)-1,3-dimethyl-1-buten-1-yl]-6,28-epoxy-23-hydroxy-,(6R,23S)-
  • Milbemycin B,5-O-demethyl-28-deoxy-25-[(1E)-1,3-dimethyl-1-buten-1-yl]-6,28-epoxy-23-hydroxy-,...
  • NEMADECTIN
  • (6R,23S,25S)-5-O-Demethyl-28-deoxy-25-[(E)-1,3-dimethyl-1-butenyl]-6,28-epoxy-23-hydroxymilbemycin B
  • AC-088
  • S541 Factor D
  • LL-F-28249α
  • LL-F28249 alpha
  • S541A, LL-F28249 alpha
  • Nemadectina [INN-Spanish]
  • Nemadectina [INN-Spanish]
  • NEMADECTIN [INN]
  • NEMADECTIN [INN]
  • EX-A6842
  • EX-A6842
  • antibiotic S-541A
  • antibiotic S-541A
  • Nemadectinum
  • Nemadectinum
  • UNII-1Y8VJ1G3TY
  • UNII-1Y8VJ1G3TY
  • 102130-84-7
  • 102130-84-7
  • (2aE,4E,4'S,5'S,6R,6'S,8E,11R,13R,15S,17aR,20R,20aR,20bS)-6'-((E)-1,3-Dimethyl-1-butenyl)-3',4',5',6,6',7,10,11,14,15,17a,20,20a,20b-tetradecahydro-4',20,20b-trihydroxy-5',6,8,19-tetramethylspiro(11,15-methano-2H,13H,17H-furo(4,3,2-pq)(2,6)benzodioxacyclooctadecin-13,2'-(2H)pyran)-17-one
  • (2aE,4E,4'S,5'S,6R,6'S,8E,11R,13R,15S,17aR,20R,20aR,20bS)-6'-((E)-1,3-Dimethyl-1-butenyl)-3',4',5',6,6',7,10,11,14,15,17a,20,20a,20b-tetradecahydro-4',20,20b-trihydroxy-5',6,8,19-tetramethylspiro(11,15-methano-2H,13H,17H-furo(4,3,2-pq)(2,6)benzodioxacyclooctadecin-13,2'-(2H)pyran)-17-one
  • NEMADECTIN [USAN]
  • NEMADECTIN [USAN]
  • CL 287,088
  • CL 287,088
  • DTXSID20883099
  • DTXSID20883099
  • F28249A
  • F28249A
  • Nemadectine [INN-French]
  • Nemadectine [INN-French]
  • CHEMBL2103942
  • CHEMBL2103942
  • CS-0046337
  • CS-0046337
  • F-28249.ALPHA.
  • F-28249.ALPHA.
  • Nemadectinum [INN-Latin]
  • LL-F28249alpha
  • Nemadectinum [INN-Latin]
  • Milbemycin B, 5-O-demethyl-28-deoxy-25-(1,3-dimethyl-1-butenyl)-6,28-epoxy-23-hydroxy-, (6R,23S,25S(E))-
  • LL-F28249alpha
  • HY-112542
  • Milbemycin B, 5-O-demethyl-28-deoxy-25-(1,3-dimethyl-1-butenyl)-6,28-epoxy-23-hydroxy-, (6R,23S,25S(E))-
  • Nemadectin [USAN:INN]
  • HY-112542
  • SCHEMBL12554966
  • Nemadectin [USAN:INN]
  • Nemadectine
  • SCHEMBL12554966
  • CL-287088
  • Nemadectine
  • Q27253169
  • CL-287088
  • 1Y8VJ1G3TY
  • Q27253169
  • NEMADECTIN [MI]
  • 1Y8VJ1G3TY
  • Nemadectina
  • NEMADECTIN [MI]
  • Nemadectin
  • Nemadectina
  • F28249.ALPHA.
  • Nemadectin
  • LL-F-28249.ALPHA.
  • F28249.ALPHA.
  • F28249alpha
  • (1R,4S,4'S,5'S,6R,6'S,8R,10E,13R,14E,16E,20R,21R,24S)-4',21,24-trihydroxy-5',11,13,22-tetramethyl-6'-[(E)-4-methylpent-2-en-2-yl]spiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one
  • LL-F-28249.ALPHA.
  • (6R,23S,25S)-5-O-Demethyl-28-deoxy-25-((E)-1,3-dimethyl-1-butenyl)-6,28-epoxy-23-hydroxymilbemycin B
  • F28249alpha
  • F-28249A
  • (1R,4S,4'S,5'S,6R,6'S,8R,10E,13R,14E,16E,20R,21R,24S)-4',21,24-trihydroxy-5',11,13,22-tetramethyl-6'-[(E)-4-methylpent-2-en-2-yl]spiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one
  • LL-F28249 α
  • (6R,23S,25S)-5-O-Demethyl-28-deoxy-25-((E)-1,3-dimethyl-1-butenyl)-6,28-epoxy-23-hydroxymilbemycin B
  • F-28249A
  • LL-F28249 α
  • DTXSID70869368
  • NS00040630
  • 4',20,20b-Trihydroxy-5',6,8,19-tetramethyl-6'-(4-methylpent-2-en-2-yl)-6,7,10,11,14,15,17a,20,20a,20b-decahydro-2H,17H-spiro[11,15-methanofuro[4,3,2-pq][2,6]benzodioxacyclooctadecine-13,2'-oxan]-17-one
  • CHEBI:201779
  • CL-287088
  • LL-F28249 (c) paragraph sign
  • CL 287,088
  • (6R,24S)-4',21,24-trihydroxy-5',11,13,22-tetramethyl-6'-(4-methylpent-2-en-2-yl)spiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one
  • BCP28081
物化性质
实验特性
LogP 5.08740
PSA 114.68000
比旋光度 D26 +133° (c = 0.3 in acetone)
计算特性
精确分子量 612.36600
氢键供体数量 3
氢键受体数量 8
可旋转化学键数量 2
同位素质量 612.36621861g/mol
重原子数量 44
复杂度 1240
同位素原子数量 0
确定原子立构中心数量 11
不确定原子立构中心数量 0
确定化学键立构中心数量 4
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) 4
拓扑分子极性表面积 115Ų
安全信息
安全术语 RIDADR 2588HazardClass 6.1(b)PackingGroup III
危险品运输编号 2588
PackingGroup III
HazardClass 6.1(b)
相关文献
专业数据库参考
PubChemId 6436124
化合物详情(旧版)

SMILES

CC(C)/C=C(\C)[C@H]1OC2(C[C@H](O)[C@@H]1C)C[C@H]3OC(=O)[C@H]4[C@@]5(O)[C@H](OC\C5=C/C=C/[C@H](C)C/C(C)=C/C[C@H](C3)O2)[C@H](O)C(C)=C4

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