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Bulleyaconitine A | 107668-79-1

Product name:Bulleyaconitine A

CAS No:107668-79-1
MF:C35H49NO9
MW:627.76
MDL:MFCD01714791
CID:62693
PubChem ID:329824963
Introduction

草乌甲素(Bulleyaconitine A),又名草乌甲素A,是一种从滇西毛茛科乌头属植物乌头中提取的生物碱,具有较强的镇痛及明显的抗炎作用,草乌甲素的镇痛作用是中枢性的,并与脑内5-羟色胺水平密切相关,镇痛作用为**的1.75~2.27倍,且无成瘾性;同时草乌甲素有解热和局部麻醉作用。

Names and Identifiers
  • Bulleyaconitine A
  • BULLEYACONITINE A(RG)
  • 16-trimethoxy-4-(methoxymethyl)aconitan-14-yl)(4-methoxyphenyl)-y-6
  • 20-ethyl-13-hydroxy-1,6,16-trimethoxy-4-(methoxymethyl)aconitan-1
  • BULLEYACONITINE A(P)
  • BULLEYACONITINE A: METHANONE,[(1,6,14,16)-8-(ACETYLOXY)-20-ETHYL-13-HYDROXY-1,6,16-TRIMETHOXY-4-(METHOXYMETHYL)ACONITAN-14-YL](4-METHOXYPHENYL)
  • METHANONE,[(1,6,14,16)-8-(ACETYLOXY)-20-ETHYL-13-HYDROXY-1,6,16-TRIMETHOXY-4-(METHOXYMETHYL)ACONITAN-14-YL](4-METHOXYPHENYL)
  • ((1-α,6-α,14-α,16-β)-8-(acetyloxy)-20-ethyl-13-hydroxy-1,6,16-trimethoxy-4-(methoxymethyl)aconitan-14-yl)(4-methoxyphenyl)-methanone
  • 2H-12,3,6a-Ethanylylidene-7,9-methanonaphth[2,3-b]azocine,methanone deriv.
  • Aconitane, methanone deriv.
  • Bulleyaconitine
  • Bulleyaconi cine A
  • Aconitane,Methanone deriv
  • methanone,((1-alpha,6-alpha,14-alpha,16-beta)-8-(acetyloxy)-20-ethyl-13-hydrox
  • [(1S,2R,3R,4R,5R,6S,8R,9R,10R,13S,16S,17R,18R)-11-Ethyl-5-hydroxy-6,16,18-trimethoxy-4-(4-methoxyben
  • CID 102066559
  • [(1S,2R,3R,4R,5R,6S,8R,9R,10R,13S,16R,17R,18R)-11-ethyl-5-hydroxy-6,16,18-trimethoxy-4-(4-methoxyben
  • BULLEYACONITINE A
  • METHANONE, [(1,6,14,16)-8-(ACETYLOXY)-20-ETHYL-13-HYDROXY-1,6,16-TRIMETHOXY-4-(METHOXYMETHYL)ACONITAN-14-YL](4-METHOXYPHENYL)-
  • BULLEYACONITINE A: METHANONE, [(1,6,14,16) -8-(ACETYLOXY)-20-ETHYL-13-HYDROXY-1,6,16-TRIMETHOXY-4-(METHOXYMETHYL)ACONITAN-14-YL](4-METHOXYPHENYL)-,
  • 20-ethyl-13-hydroxy-1,6,16-trimethoxy-4-(methoxymethyl)aconitan-14-yl](4-methoxyphenyl)-
  • Methanone, [(1α,6α,14α,16β) -8-(acetyloxy)-
  • MDL:MFCD01714791
  • InChIKey:YRECILNLFWZVRM-XTNYDWJGSA-N
  • Inchi:1S/C35H49NO9/c1-8-36-17-32(18-40-3)14-13-23(42-5)35-22-15-33(39)24(43-6)16-34(45-19(2)37,27(31(35)36)29(44-7)30(32)35)25(22)26(33)28(38)20-9-11-21(41-4)12-10-20/h9-12,22-27,29-31,39H,8,13-18H2,1-7H3/t22-,23-,24+,25-,26+,27+,29+,30-,31-,32+,33+,34-,35+/m1/s1
  • SMILES:O(C(C([H])([H])[H])=O)[C@]12C([H])([H])[C@@]([H])([C@@]3([C@]([H])(C(C4C([H])=C([H])C(=C([H])C=4[H])OC([H])([H])[H])=O)[C@@]1([H])[C@@]([H])(C3([H])[H])[C@@]13[C@@]([H])(C([H])([H])C([H])([H])[C@@]4(C([H])([H])OC([H])([H])[H])C([H])([H])N(C([H])([H])C([H])([H])[H])[C@]1([H])[C@]2([H])[C@@]([H])([C@@]34[H])OC([H])([H])[H])OC([H])([H])[H])O[H])OC([H])([H])[H]
Chemical and Physical Properties

Computed Properties

  • Exact Mass: 627.8g/mol
  • Surface Charge: 0
  • XLogP3: 2.5
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 10
  • Rotatable Bond Count: 11
  • Monoisotopic Mass: 627.340732g/mol
  • Monoisotopic Mass: 627.340732g/mol
  • Topological Polar Surface Area: 113Ų
  • Heavy Atom Count: 45
  • Complexity: 1180
  • Isotope Atom Count: 0
  • Defined Atom Stereocenter Count: 12
  • Undefined Atom Stereocenter Count : 1
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Covalently-Bonded Unit Count: 1
  • Topological Polar Surface Area: 113A^2
  • Isotope Atom Count: 0

Experimental Properties

  • LogP: 2.92650
  • PSA: 112.99000
  • Refractive Index: 1.589
  • Boiling Point: 690.9°Cat760mmHg
  • Melting Point: 160~165°C
  • Flash Point: 371.7±31.5 °C
  • Solubility: DMSO: 125 mg/mL (199.12 mM)
  • Color/Form: White powder
  • Solubility: It is easily soluble in ethanol, chloroform and diethyl ether, but insoluble in water; Very soluble in dilute hydrochloric acid and sulfuric acid
  • pka: 13.12±0.70(Predicted)
  • Density: 1.28
Security Information
  • Safety Instruction:H303 may be harmful by ingestion +h313 may be harmful by skin contact +h333 may be harmful by inhalation
  • Hazardous Material transportation number:UN 1544PSN1 6.1 / PGII
  • Hazard Statement:H303 may be harmful by ingestion +h313 may be harmful by skin contact +h333 may be harmful by inhalation
  • Warning Statement:P264Thoroughly clean after treatment+P280Wear protective gloves/Wear protective clothing/Wear protective goggles/Wear a protective mask+P305If it enters the eyes+P351Rinse carefully with water for a few minutes+P338Remove the contact lens(If any)And easy to operate,Continue flushing+P337If eye irritation persists+P313Obtain medical advice/care
  • Storage Condition:Please store the product under the recommended conditions in the Certificate of Analysis.
  • Signal Word:warning
  • Signal Word:dangerous
  • Hazard Statement:H300; H330
  • Preventive Measure:P264 ; P270 ; P260 ;P271 ; P284
  • Incident Response:P301+P310 ; P321 ;P330 ; P304+P340 ; P310 ;P320
  • Secure Storage:P405 ; P403+P233
  • Disposal Considerations:P501
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