CAS号:2468-21-5-长春质碱 - Catharanthine-科华智慧

1. 主信息

英文名:	Catharanthine
中文名:	长春质碱
CAS编号:	2468-21-5
化学分子式：	C₂₁H₂₄N₂O₂
化学分子量：	336.4 g/mol
SMILES：	CCC1=CC2CC3(C1N(C2)CCC4=C3NC5=CC=CC=C45)C(=O)OC
来源：	长春花
结构类型：	吲哚类生物碱
其它名称或标识：	catharanthine catharanthine monohydrochloride, (2alpha,5beta,6alpha,18beta)-isomer catharanthine sulfate, (2alpha,5beta,6alpha,18beta)-isomer

2. 供应商与价格

供应商	包装规格	含量	价格(元)	购买	环境要求	货期	说明
科华智慧	20mg	HPLC≥98%	216	点击购买	2-8℃	现货	-
科华智慧	200mg	HPLC≥98%	960	点击购买	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 49 53 0 1 0 0 0 0 0999 V2000 -0.6555 -2.1125 -1.1906 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3887 -2.7581 0.9028 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4972 1.8609 -0.1180 N 0 0 1 0 0 0 0 0 0 0 0 0 1.6935 -0.9081 0.8788 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7568 -0.4592 0.4792 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6981 0.4257 -0.4179 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2204 0.8915 2.0515 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1295 -0.2058 1.9787 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6611 2.1441 1.3245 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1497 0.1311 -0.0196 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7113 -0.1945 0.2306 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4147 0.3826 1.2747 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3867 2.5634 -0.7564 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3458 0.7289 -0.5877 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6662 1.7147 -1.4803 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9796 -1.9127 0.1186 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1238 -0.3669 -1.0289 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7579 0.5497 -0.4230 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9411 -0.4789 0.5001 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8374 0.7694 -1.7439 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9017 1.1671 -0.9734 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2059 -0.9220 0.9037 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1740 0.7356 -0.5809 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8195 -3.4519 -1.6671 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3215 -0.2941 0.3445 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5835 0.2304 -1.4900 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4861 1.1196 3.0881 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2588 0.1360 2.5540 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4927 -1.1014 2.4955 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3501 2.9890 1.4402 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7113 2.4245 1.7971 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3839 0.2377 1.7326 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1284 3.2179 -0.0410 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8254 3.2420 -1.4986 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4076 2.3978 -1.9124 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2216 1.1875 -2.3330 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6182 -1.0122 -1.7564 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8746 -0.9975 -0.5365 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5203 -1.6473 1.5458 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5512 0.3688 -2.4708 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1273 1.4052 -2.2836 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3911 1.3986 -1.0390 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8073 1.9721 -1.6967 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3205 -1.7247 1.6244 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0551 1.2105 -1.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1747 -4.1349 -1.1059 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5254 -3.4763 -2.7197 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8677 -3.7555 -1.5878 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3180 -0.6151 0.6367 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 24 1 0 0 0 0 2 16 2 0 0 0 0 3 6 1 0 0 0 0 3 9 1 0 0 0 0 3 13 1 0 0 0 0 4 11 1 0 0 0 0 4 19 1 0 0 0 0 4 39 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 11 1 0 0 0 0 5 16 1 0 0 0 0 6 10 1 0 0 0 0 6 26 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 7 27 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 12 2 0 0 0 0 10 17 1 0 0 0 0 11 14 2 0 0 0 0 12 32 1 0 0 0 0 13 15 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 15 1 0 0 0 0 14 18 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 17 20 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 18 19 1 0 0 0 0 18 21 2 0 0 0 0 19 22 2 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 21 23 1 0 0 0 0 21 43 1 0 0 0 0 22 25 1 0 0 0 0 22 44 1 0 0 0 0 23 25 2 0 0 0 0 23 45 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 25 49 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

methyl (1R,15R,18R)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8,16-pentaene-1-carboxylate

4.2 InChl

InChI=1S/C21H24N2O2/c1-3-14-10-13-11-21(20(24)25-2)18-16(8-9-23(12-13)19(14)21)15-6-4-5-7-17(15)22-18/h4-7,10,13,19,22H,3,8-9,11-12H2,1-2H3/t13-,19+,21-/m0/s1

4.3 InChlKey

CMKFQVZJOWHHDV-NQZBTDCJSA-N

4.4 Canonical SMILES

CCC1=CC2CC3(C1N(C2)CCC4=C3NC5=CC=CC=C45)C(=O)OC

4.5 lsomeric SMILES

CCC1=C[C@H]2C[C@]3([C@@H]1N(C2)CCC4=C3NC5=CC=CC=C45)C(=O)OC

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 25 29 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -2.66647 -2.24475 0 0
M  V30 2 C -3.08056 -1.51501 0 0
M  V30 3 C -2.64627 0.105922 0 0
M  V30 4 C -3.44262 0.565697 0 0
M  V30 5 C -3.86212 1.29235 0 0
M  V30 6 C -2.8347 1.88538 0 0
M  V30 7 C -1.80735 1.29224 0 0
M  V30 8 C -1.80722 0.105953 0 0
M  V30 9 N -2.83476 -0.487279 0 0
M  V30 10 C -3.8621 0.105861 0 0
M  V30 11 C -2.09766 -0.912844 0 0
M  V30 12 C -1.27553 -0.692555 0 0
M  V30 13 C -0.849963 0.0445447 0 0
M  V30 14 C -1.07025 0.866673 0 0
M  V30 15 N -0.356434 1.33023 0 0
M  V30 16 C 0.305018 0.794598 0 0
M  V30 17 C 1.14567 0.927744 0 0
M  V30 18 C 1.6813 0.266292 0 0
M  V30 19 C 1.37628 -0.528306 0 0
M  V30 20 C 0.535633 -0.661452 0 0
M  V30 21 C 0 0 0 0
M  V30 22 C -1.80745 2.14337 0 0
M  V30 23 O -0.973836 2.31516 0 0
M  V30 24 O -2.37303 2.7794 0 0
M  V30 25 C -2.105 3.58723 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 3 8
M  V30 4 2 3 4
M  V30 5 1 4 5
M  V30 6 1 5 10
M  V30 7 1 5 6
M  V30 8 1 6 7
M  V30 9 1 7 14
M  V30 10 1 7 8
M  V30 11 1 7 22
M  V30 12 1 8 9
M  V30 13 1 9 10
M  V30 14 1 9 11
M  V30 15 1 11 12
M  V30 16 1 12 13
M  V30 17 1 13 21
M  V30 18 2 13 14
M  V30 19 1 14 15
M  V30 20 1 15 16
M  V30 21 1 16 21
M  V30 22 2 16 17
M  V30 23 1 17 18
M  V30 24 2 18 19
M  V30 25 1 19 20
M  V30 26 2 20 21
M  V30 27 2 22 23
M  V30 28 1 22 24
M  V30 29 1 24 25
M  V30 END BOND
M  V30 END CTAB
M  END

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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