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1404-93-9 分子结构
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(1S,2R,18R,22S,25R,28R,40S)-48-{[(2S,3R,4S,6R)-3-{[(2S,4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-22-(carbamoylmethyl)-47,49-dichloro-2,18,32,35,37-pentahydroxy-19-[(2R)-4-methyl-2-(methylamino)pentanamido]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentaazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylic acid hydrochloride

ChemBase编号:179437
分子式:C66H76Cl3N9O24
平均质量:1485.71454
单一同位素质量:1483.4068774
SMILES和InChIs

SMILES:
c1c2cc(c(c1)Oc1cc3cc(c1O[C@@H]1O[C@H](C([C@@H]([C@@H]1O[C@@H]1O[C@H]([C@H]([C@](C1)(N)C)O)C)O)O)CO)Oc1ccc(cc1Cl)[C@H](C(C(=O)N[C@H](C(=O)N[C@H]3C(=O)N[C@H]1C(=O)N[C@H](C(=O)N[C@H](c3c(c4cc1ccc4O)c(cc(c3)O)O)C(=O)O)[C@@H]2O)CC(=O)N)NC(=O)[C@@H](CC(C)C)NC)O)Cl.Cl
Canonical SMILES:
OC[C@@H]1O[C@@H](Oc2c3cc4cc2Oc2ccc(cc2Cl)[C@@H](O)[C@@H]2NC(=O)[C@H](NC(=O)[C@@H]4NC(=O)[C@H](CC(=O)N)NC(=O)C([C@@H](c4ccc(O3)c(Cl)c4)O)NC(=O)[C@@H](CC(C)C)NC)c3ccc(c(c3)c3c(O)cc(cc3[C@@H](NC2=O)C(=O)O)O)O)[C@H]([C@H](C1O)O)O[C@@H]1O[C@@H](C)[C@H]([C@@](C1)(C)N)O.Cl
InChI:
InChI=1S/C66H75Cl2N9O24.ClH/c1-23(2)12-34(71-5)58(88)76-49-51(83)26-7-10-38(32(67)14-26)97-40-16-28-17-41(55(40)101-65-56(54(86)53(85)42(22-78)99-65)100-44-21-66(4,70)57(87)24(3)96-44)98-39-11-8-27(15-33(39)68)52(84)50-63(93)75-48(64(94)95)31-18-29(79)19-37(81)45(31)30-13-25(6-9-36(30)80)46(60(90)77-50)74-61(91)47(28)73-59(89)35(20-43(69)82)72-62(49)92;/h6-11,13-19,23-24,34-35,42,44,46-54,56-57,65,71,78-81,83-87H,12,20-22,70H2,1-5H3,(H2,69,82)(H,72,92)(H,73,89)(H,74,91)(H,75,93)(H,76,88)(H,77,90)(H,94,95);1H/t24-,34+,35-,42+,44-,46?,47+,48-,49?,50?,51+,52+,53?,54-,56+,57+,65-,66-;/m0./s1
InChIKey:
LCTORFDMHNKUSG-YWXMBMLYSA-N

引用这个纪录

CBID:179437 http://www.chembase.cn/molecule-179437.html

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名称和登记号

名称和登记号

名称 登记号
IUPAC标准名
(1S,2R,18R,22S,25R,28R,40S)-48-{[(2S,3R,4S,6R)-3-{[(2S,4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-22-(carbamoylmethyl)-47,49-dichloro-2,18,32,35,37-pentahydroxy-19-[(2R)-4-methyl-2-(methylamino)pentanamido]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentaazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylic acid hydrochloride
IUPAC传统名
(1S,2R,18R,22S,25R,28R,40S)-48-{[(2S,3R,4S,6R)-3-{[(2S,4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-22-(carbamoylmethyl)-47,49-dichloro-2,18,32,35,37-pentahydroxy-19-[(2R)-4-methyl-2-(methylamino)pentanamido]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentaazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylic acid hydrochloride
别名
Lyphocin Deuterated
Meek Deuterated
Vancocin Deuterated Hydrochloride
Vancocine Deuterated Hydrochloride
Vancocyn Deuterated
Vancor Deuterated
Vancomycin Deuterated HydrochlorideDISCONTINUED
Lyphocin
Meek
Vancocin Hydrochloride
Vancocine Hydrochloride
Vancocyn
Vancor
Vancomycin Hydrochloride
CAS号
1404-93-9
PubChem SID
164235347
PubChem CID
71752910

数据来源

数据来源

所有数据来源 商品来源 非商品来源
数据来源 数据ID 价格
TRC
V096500 external link 加入购物车 请登录
V096502 external link 加入购物车 请登录
数据来源 数据ID
PubChem 71752910 external link

理论计算性质

理论计算性质

JChem
Acid pKa 2.9872115  质子受体 24 
质子供体 19  LogD (pH = 5.5) -6.39765 
LogD (pH = 7.4) -4.8581004  Log P -4.406618 
摩尔折射率 346.6085 cm3 极化性 138.79524 Å3
极化表面积 530.49 Å2 可自由旋转的化学键 13 
里宾斯基五规则 false 

分子性质

分子性质

理化性质 安全信息 产品相关信息 生物活性(PubChem)
溶解度
Methanol expand 查看数据来源
Water expand 查看数据来源
外观
White to Off-White Solid expand 查看数据来源
熔点
>190°C (dec.) expand 查看数据来源
保存条件
-20°C Freezer expand 查看数据来源
MSDS下载
下载链接 expand 查看数据来源

详细说明

详细说明

TRC TRC
Toronto Research Chemicals -  V096500 external link
Amphoteric glycopeptide antibiotic produced by Streptomyces orientalis discovered in soil. Inhibits bacterial cell wall synthesis by binding to peptidoglycan. Antibacterial.
Toronto Research Chemicals -  V096502 external link
Labelled Vancomycin (V096500). Amphoteric glycopeptide antibiotic produced by Streptomyces orientalis discovered in soil. Inhibits bacterial cell wall synthesis by binding to peptidoglycan. Antibacterial.

参考文献

参考文献

供应商提供 Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • Marshall, F.J., et al.: J. Med. Chem., 8, 18 (1965)
  • Cunha, B.A., et al.: Med. Clin. North Am., 79, 817 (1965)
  • Li, L., et al.: Ther. Drug Monit., 17, 366 (1965)
  • Marshall, F.J., et al.: J. Med. Chem., 8, 18 (1965)
  • Cunha, B.A., et al.: Med. Clin. North Am., 79, 817 (1965)
  • Li, L., et al.: Ther. Drug Monit., 17, 366 (1965)
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专利

专利

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