Magnesium tanshinoate B

CAS Registry Number®

122021-74-3

CAS Name

Magnesium tanshinoate B

Molecular Formula

C36H28MgO16

Cite this Page

Magnesium tanshinoate B.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=122021-74-3 (retrieved 2024-11-22) (CAS RN: 122021-74-3).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

InChI=1S/C36H30O16.Mg/c37-20-6-1-16(11-24(20)41)13-27(34(45)46)50-29(44)10-5-18-3-9-23(40)33-30(18)31(32(52-33)19-4-8-22(39)26(43)15-19)36(49)51-28(35(47)48)14-17-2-7-21(38)25(42)12-17;/h1-12,15,27-28,31-32,37-43H,13-14H2,(H,45,46)(H,47,48);/q;+2/p-2

InChIKey

InChIKey=ANUBYMNVOPVATP-UHFFFAOYSA-L

SMILES

OC1=C2C=3C(C4=O[Mg+2]5(O=C(C=CC3C=C1)OC(CC6=CC(O)=C(O)C=C6)C(=O)[O-]5)[O-]C(=O)C(CC7=CC(O)=C(O)C=C7)O4)C(O2)C8=CC(O)=C(O)C=C8

Canonical SMILES

O=C1[O-][Mg+2]23O=C(OC1CC4=CC=C(O)C(O)=C4)C=CC=5C=CC(O)=C6OC(C7=CC=C(O)C(O)=C7)C(C(OC(C(=O)[O-]2)CC8=CC=C(O)C(O)=C8)=O3)C56

Other Names for this Substance

  • Magnesium, [(1R)-1-(carboxy-κO)-2-(3,4-dihydroxyphenyl)ethyl (2S,3S)-4-[(1E)-3-[(1R)-1-(carboxy-κO)-2-(3,4-dihydroxyphenyl)ethoxy]-3-(oxo-κO)-1-propenyl]-2-(3,4-dihydroxyphenyl)-2,3-dihydro-7-hydroxy-3-benzofurancarboxylato(2-)-κO3′]-, (T-4)-
  • Magnesium, [1-(carboxy-κO)-2-(3,4-dihydroxyphenyl)ethyl 4-[3-[1-(carboxy-κO)-2-(3,4-dihydroxyphenyl)ethoxy]-3-(oxo-κO)-1-propenyl]-2-(3,4-dihydroxyphenyl)-2,3-dihydro-7-hydroxy-3-benzofurancarboxylato(2-)-κO3′]-, [T-4-[2S-[2α,3β(S*),4[E(S*)]]]]-
  • 3-Benzofurancarboxylic acid, 4-[3-[1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]-3-oxo-1-propenyl]-2-(3,4-dihydroxyphenyl)-2,3-dihydro-7-hydroxy-, 1-carboxy-2-(3,4-dihydroxyphenyl)ethyl ester, magnesium complex, [2S-[2α,3β(S*),4[E(S*)]]]-
  • Magnesium lithospermate B
  • Magnesium, [1-carboxy-2-(3,4-dihydroxyphenyl)ethyl 4-[3-[1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]-3-oxo-1-propenyl]-2-(3,4-dihydroxyphenyl)-2,3-dihydro-7-hydroxy-3-benzofurancarboxylato(2-)]-, [T-4-[2S-[2α,3β(S*),4[E(S*)]]]]-

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Deleted or Replaced CAS Registry Numbers

127854-48-2, 132428-45-6

CAS INSIGHTSTM
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