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169939-93-9 分子结构
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(19S)-19-ethyl-19-hydroxy-8-nitro-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaene-14,18-dione

ChemBase编号:154370
分子式:C20H15N3O6
平均质量:393.3496
单一同位素质量:393.09608522
SMILES和InChIs

SMILES:
CC[C@@]1(c2cc3n(c(=O)c2COC1=O)Cc1c3nc2cccc(c2c1)[N+](=O)[O-])O
Canonical SMILES:
CC[C@@]1(O)C(=O)OCc2c1cc1c3nc4cccc(c4cc3Cn1c2=O)[N+](=O)[O-]
InChI:
InChI=1S/C20H15N3O6/c1-2-20(26)13-7-16-17-10(8-22(16)18(24)12(13)9-29-19(20)25)6-11-14(21-17)4-3-5-15(11)23(27)28/h3-7,26H,2,8-9H2,1H3/t20-/m0/s1
InChIKey:
VHXNKPBCCMUMSW-FQEVSTJZSA-N

引用这个纪录

CBID:154370 http://www.chembase.cn/molecule-154370.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
(19S)-19-ethyl-19-hydroxy-8-nitro-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaene-14,18-dione
(19S)-19-ethyl-19-hydroxy-8-nitro-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione
IUPAC传统名
9-nitrocamptothecin
(19S)-19-ethyl-19-hydroxy-8-nitro-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione
别名
9-nitrocamptothecin
Rubitecan
(9S)-9-[(Dimethylamino)methyl]-6,7,10,11-tetrahydro-9H,18H-5,21:12,17-Dimethenodibenzo[e,k]pyrrolo[3,4-h][1,4,13]oxadiazacyclohexadecine-18,20(19H)-dione Hydrochloride
LY 333531
Ruboxistaurin Hydrochloride
CAS号
169939-93-9
91421-42-0
MDL号
MFCD06656294
PubChem SID
162248509
PubChem CID
472335

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
PubChem 472335 external link

理论计算性质

理论计算性质

JChem
Acid pKa 11.706159  质子受体
质子供体 LogD (pH = 5.5) 1.1602228 
LogD (pH = 7.4) 1.160206  Log P 1.1602274 
摩尔折射率 101.8172 cm3 极化性 39.110985 Å3
极化表面积 125.55 Å2 可自由旋转的化学键
里宾斯基五规则 true 

分子性质

分子性质

安全信息 产品相关信息 生物活性(PubChem)
RTECS编号
UQ0493300 expand 查看数据来源
MSDS下载
下载链接 expand 查看数据来源
下载链接 expand 查看数据来源
德国WGK号
3 expand 查看数据来源
个人保护装置
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand 查看数据来源
保存温度
room temp expand 查看数据来源
质检报告
下载链接 expand 查看数据来源
Empirical Formula (Hill Notation)
C20H15N3O6 expand 查看数据来源

详细说明

详细说明

Sigma Aldrich Sigma Aldrich TRC TRC
Sigma Aldrich -  R3655 external link
Biochem/physiol Actions
Topoisomerase I inhibitor. Rubitecan induces protein- linked DNA single strand breaks, blocking DNA and RNA synthesis in dividing cells. This mode of action makes rubitecan a potential chemotherapeutic agent, and it has been used with some success against refractory pancreatic cancer.1
Toronto Research Chemicals -  R701525 external link
Ruboxistaurin is a protein kinase C (PKC) β inhibitor, exhibits significant anti-angiogenic activity that reduces the response of vascular endothelial cells to stimulation by vascular endothelial growth factor (VEGF). Ruboxistaurin is used in treatment of

参考文献

参考文献

供应商提供 Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • Miller, J., et al.: Diabetes Metab. Rev., 13, 37 (1997)
  • Suzuma, I., et al.: J. Biol. Chem., 277, 1047 (1997)
  • Ali, N., et al.: J. Pharmacol. Sci., 98, 130 (1997)
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专利

专利

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互联网资源

互联网资源

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