CAS号:115956-12-2-Dolasetron ( MDL-73147)

1. 主信息

英文名:	Dolasetron
中文名:	Dolasetron ( MDL-73147)
CAS编号:	115956-12-2
化学分子式：	C₁₉H₂₀N₂O₃
化学分子量：	324.4 g/mol
SMILES：	C1C2CC3CC(CC1N3CC2=O)OC(=O)C4=CNC5=CC=CC=C54
来源：	合成化合物
结构类型：	-
其它名称或标识：	1H-indole-3-carboxylic acid, (6R,9AS)-octahydro-3-oxo-2,6-methano-2H-quinolizin-8-yl ester, rel-, methanesulfonate, hydrate (1:1:1) 1H-indole-3-carboxylic acid, octahydro-3-oxo-2,6-methano-2H-quinolizin-8-yl ester, (2-alpha,6-alpha,8-alpha,9a-beta)- 1H-indole-3-carboxylic acid-trans-octahydro-3-oxo-2,6-methano-2H-quinolizin-8-yl ester methanesulfonate Anzemet dolasetron

2. 供应商与价格

供应商	包装规格	含量	价格(元)	环境要求	货期	说明
科华智慧	5mg	98%	588	2-8℃	现货	-
科华智慧	10mg	98%	896	2-8℃	现货	-
科华智慧	100mg	98%	1843	2-8℃	现货	-

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3. 结构

3.1 二维结构

3.2 三维结构

-1 -2 -3 44 48 0 1 0 0 0 0 0999 V2000 -0.3020 -0.9053 0.8666 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5935 0.9365 -0.5757 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1410 1.2102 1.1439 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4366 -0.7373 -0.9584 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0253 -1.8895 -0.5346 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6565 0.5270 -1.0061 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4300 -1.2595 0.4335 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5072 1.0107 0.6361 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2943 1.6027 -0.0899 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0973 -0.2510 1.4034 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1889 0.2410 -0.6514 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9922 -1.6144 0.8434 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0321 -0.4337 0.7111 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8280 -0.4871 -1.3956 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4404 0.5342 -0.4574 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2928 0.0422 0.8009 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5592 -0.4771 0.2775 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7546 0.2358 0.0876 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7312 -1.7706 -0.1037 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6739 -0.6797 -0.4292 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1674 1.5667 0.2968 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9906 -0.3294 -0.7485 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4815 1.9314 -0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3774 0.9963 -0.5325 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6612 0.9039 -2.0378 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0028 -2.1963 0.4603 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0037 1.7431 1.2782 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5771 1.9984 0.6376 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6204 2.4482 -0.7095 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9915 -0.7163 1.8384 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4382 0.0134 2.2375 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6209 1.1776 -0.6948 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7479 -0.4025 -1.4257 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6306 -2.4449 0.2207 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9690 -1.9941 1.8727 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2388 0.2801 1.5173 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8447 -0.0979 -2.4186 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4134 -1.4115 -1.3600 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0730 -2.6285 -0.1179 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4445 -2.7416 -0.8805 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4876 2.3131 0.6965 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6888 -1.0567 -1.1491 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8056 2.9565 0.1413 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3934 1.3013 -0.7701 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 16 1 0 0 0 0 2 15 2 0 0 0 0 3 16 2 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 14 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 5 40 1 0 0 0 0 6 9 1 0 0 0 0 6 11 1 0 0 0 0 6 25 1 0 0 0 0 7 10 1 0 0 0 0 7 12 1 0 0 0 0 7 26 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 15 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 13 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 13 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 14 15 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 18 20 1 0 0 0 0 18 21 2 0 0 0 0 19 39 1 0 0 0 0 20 22 2 0 0 0 0 21 23 1 0 0 0 0 21 41 1 0 0 0 0 22 24 1 0 0 0 0 22 42 1 0 0 0 0 23 24 2 0 0 0 0 23 43 1 0 0 0 0 24 44 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

[(3S,7R)-10-oxo-8-azatricyclo[5.3.1.03,8]undecan-5-yl] 1H-indole-3-carboxylate

4.2 InChl

InChI=1S/C19H20N2O3/c22-18-10-21-12-5-11(18)6-13(21)8-14(7-12)24-19(23)16-9-20-17-4-2-1-3-15(16)17/h1-4,9,11-14,20H,5-8,10H2/t11?,12-,13+,14?

4.3 InChlKey

UKTAZPQNNNJVKR-AKJUYKBHSA-N

4.4 Canonical SMILES

C1C2CC3CC(CC1N3CC2=O)OC(=O)C4=CNC5=CC=CC=C54

4.5 lsomeric SMILES

C1[C@@H]2CC(C[C@H]3N2CC(=O)C1C3)OC(=O)C4=CNC5=CC=CC=C54

4.6 SDF文件

补充中

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5. 波谱数据

5.1 ¹³C核磁共振谱(¹³C NMR)

5.2 ¹H核磁共振谱(¹H NMR)

5.3 质谱(MS)

补充中

5.4 红外光谱(IR)

补充中

5.5 紫外/可见光谱(UV/Vis)

补充中

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6. 相关药材

中文名称

英文名称

拉丁文名称

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7. 相关靶点

基因靶点

靶点位置

参考文献

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8. 相关疾病

疾病名称

疾病类型