CAS号:509-15-9-钩吻素甲;钩吻碱

1. 主信息

英文名:	Gelsemine
中文名:	钩吻素甲;钩吻碱
CAS编号:	509-15-9
化学分子式：	C₂₀H₂₂N₂O₂
化学分子量：	322.4 g/mol
SMILES：	CN1CC2(C3CC4C5(C2C1C3CO4)C6=CC=CC=C6NC5=O)C=C
来源：	钩吻
结构类型：	托品烷类生物碱
其它名称或标识：	gelsemin gelsemine

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%	450	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 46 51 0 1 0 0 0 0 0999 V2000 0.2349 0.7040 -2.3886 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0861 -2.9358 0.1098 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0326 2.0049 1.2426 N 0 0 1 0 0 0 0 0 0 0 0 0 1.9855 -2.0725 0.6950 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5925 0.1849 0.6725 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0666 -0.2666 0.5362 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3111 0.0688 -0.9645 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9654 1.6382 0.2820 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7118 1.4992 -1.0737 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4330 -0.5138 -0.2735 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0313 -0.5517 -1.7547 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5263 -0.8835 -1.8808 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7913 0.7587 1.4423 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8022 1.6717 -2.2856 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4472 -1.6429 0.9598 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8338 0.0690 -0.0665 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6894 -1.9950 0.1931 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5095 2.5479 2.4907 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6644 -0.8795 0.5287 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3546 1.3228 -0.3511 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4931 -2.3152 0.4672 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9848 -0.6376 0.8632 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6888 1.5983 -0.0247 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4976 0.6256 0.5807 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2468 0.1068 1.7124 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3745 0.0710 -1.2282 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1590 2.3727 0.2622 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5140 2.2456 -1.1526 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5499 -1.2973 -2.3107 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7189 -1.9337 -1.6482 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8512 -0.7333 -2.9183 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8359 0.8998 1.1414 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7837 0.4392 2.4930 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3958 1.6209 -3.2061 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3325 2.6611 -2.2735 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8932 -2.0901 1.7813 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9525 3.4714 2.2982 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8477 1.8548 3.0204 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3343 2.8118 3.1619 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4092 -2.9108 1.0750 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7620 2.0986 -0.8200 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7363 -3.2987 0.8556 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1317 -1.9167 -0.3118 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6055 -1.3992 1.3218 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1032 2.5789 -0.2435 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5300 0.8592 0.8249 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 14 1 0 0 0 0 2 17 2 0 0 0 0 3 8 1 0 0 0 0 3 13 1 0 0 0 0 3 18 1 0 0 0 0 4 17 1 0 0 0 0 4 19 1 0 0 0 0 4 40 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 10 1 0 0 0 0 5 25 1 0 0 0 0 6 7 1 0 0 0 0 6 13 1 0 0 0 0 6 15 1 0 0 0 0 7 9 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 27 1 0 0 0 0 9 14 1 0 0 0 0 9 28 1 0 0 0 0 10 11 1 0 0 0 0 10 16 1 0 0 0 0 10 17 1 0 0 0 0 11 12 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 21 2 0 0 0 0 15 36 1 0 0 0 0 16 19 1 0 0 0 0 16 20 2 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 19 22 2 0 0 0 0 20 23 1 0 0 0 0 20 41 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 22 24 1 0 0 0 0 22 44 1 0 0 0 0 23 24 2 0 0 0 0 23 45 1 0 0 0 0 24 46 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(1'R,2'S,3S,5'S,6'S,8'R,11'S)-2'-ethenyl-4'-methylspiro[1H-indole-3,7'-9-oxa-4-azatetracyclo[6.3.1.02,6.05,11]dodecane]-2-one

4.2 InChl

InChI=1S/C20H22N2O2/c1-3-19-10-22(2)16-11-9-24-15(8-13(11)19)20(17(16)19)12-6-4-5-7-14(12)21-18(20)23/h3-7,11,13,15-17H,1,8-10H2,2H3,(H,21,23)/t11-,13+,15+,16+,17-,19-,20-/m0/s1

4.3 InChlKey

NFYYATWFXNPTRM-QJICHLCESA-N

4.4 Canonical SMILES

CN1CC2(C3CC4C5(C2C1C3CO4)C6=CC=CC=C6NC5=O)C=C

4.5 lsomeric SMILES

CN1C[C@]2([C@@H]3C[C@@H]4[C@]5([C@H]2[C@H]1[C@H]3CO4)C6=CC=CC=C6NC5=O)C=C

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 29 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -2.49763 1.24397 0 0
M  V30 2 N -1.71622 0.894461 0 0
M  V30 3 C -1.63204 0.186008 0 0
M  V30 4 C -0.835288 0.071248 0 0
M  V30 5 C -0.394701 1.06936 0 0
M  V30 6 C 0.492509 0.994523 0 0
M  V30 7 C 1.14355 1.30498 0 0
M  V30 8 C 0.49035 0.679154 0 0
M  V30 9 C -0.368258 0.679154 0 0
M  V30 10 C -0.999569 1.39678 0 0
M  V30 11 C -1.02686 1.85656 0 0
M  V30 12 C -0.616538 0.948316 0 0
M  V30 13 O 0.349388 0.702842 0 0
M  V30 14 C 1.28779 0.422673 0 0
M  V30 15 C 2.01198 0.843668 0 0
M  V30 16 C 2.73867 0.426995 0 0
M  V30 17 C 2.74117 -0.410673 0 0
M  V30 18 C 2.01697 -0.831667 0 0
M  V30 19 C 1.29029 -0.414994 0 0
M  V30 20 N 0.494387 -0.676221 0 0
M  V30 21 C 0 0 0 0
M  V30 22 O -0.837667 -0.00249501 0 0
M  V30 23 C -0.844928 -0.695285 0 0
M  V30 24 C -0.0941671 -0.850283 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 10
M  V30 3 1 2 3
M  V30 4 1 3 4
M  V30 5 1 4 9
M  V30 6 1 4 5
M  V30 7 1 4 23
M  V30 8 1 5 11
M  V30 9 1 5 6
M  V30 10 1 6 7
M  V30 11 1 7 13
M  V30 12 1 7 8
M  V30 13 1 8 21
M  V30 14 1 8 9
M  V30 15 1 8 14
M  V30 16 1 9 10
M  V30 17 1 10 11
M  V30 18 1 11 12
M  V30 19 1 12 13
M  V30 20 1 14 19
M  V30 21 2 14 15
M  V30 22 1 15 16
M  V30 23 2 16 17
M  V30 24 1 17 18
M  V30 25 2 18 19
M  V30 26 1 19 20
M  V30 27 1 20 21
M  V30 28 2 21 22
M  V30 29 2 23 24
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