CAS号:82354-38-9-钩吻素己 - Humantenmine-科华智慧

1. 主信息

英文名:	Humantenmine
中文名:	钩吻素己
CAS编号:	82354-38-9
化学分子式：	C₁₉H₂₂N₂O₃
化学分子量：	326.4 g/mol
SMILES：	CCC1=NC2CC3(C4CC1C2CO4)C5=CC=CC=C5N(C3=O)OC
来源：	钩吻
结构类型：	其他生物碱类
其它名称或标识：	humantenmine

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	5mg	HPLC≥96%	1800	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 50 0 1 0 0 0 0 0999 V2000 0.4565 -2.4568 -0.8271 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5053 2.0187 -0.3834 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2514 2.8113 -0.5744 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4814 0.5643 1.3423 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7618 1.5462 -0.2845 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4401 -1.6779 0.4734 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3249 -0.3031 0.0369 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8111 -0.7203 -0.6418 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8033 -0.7419 1.5081 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3352 -1.0643 -1.1440 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2846 -0.5646 1.4326 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6894 -0.5508 -1.6570 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5604 -2.8244 -0.0047 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0329 0.5231 0.1691 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8233 -0.6676 0.0905 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4247 1.2404 -0.2430 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6056 0.4686 -0.1218 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8357 1.6615 -0.3736 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4350 -1.8949 0.2993 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9873 0.4345 -0.1414 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2913 1.5136 0.0147 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8324 -1.9556 0.2858 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6016 -0.8006 0.0654 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4791 3.4409 0.6787 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3584 -2.0911 0.9139 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7448 -1.0077 -1.1362 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0455 -1.1151 2.5115 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3483 -1.0159 -2.0029 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1527 -1.4791 1.8562 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0113 0.2401 2.1205 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6150 0.4775 -2.0232 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9556 -1.1628 -2.5302 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1670 -3.5211 -0.5948 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1719 -3.3949 0.8459 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7348 1.6919 -1.4629 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4368 2.6001 0.0260 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8560 -2.7952 0.4728 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5836 1.3236 -0.3110 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4087 1.4908 1.1034 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8782 2.3508 -0.3752 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7137 0.5849 -0.3833 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3308 -2.9079 0.4471 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6858 -0.8722 0.0580 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8328 4.4577 0.4845 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5524 3.5120 1.2587 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2492 2.9231 1.2594 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 13 1 0 0 0 0 2 16 2 0 0 0 0 3 5 1 0 0 0 0 3 24 1 0 0 0 0 4 9 1 0 0 0 0 4 14 2 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 13 1 0 0 0 0 6 25 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 8 12 1 0 0 0 0 8 14 1 0 0 0 0 8 26 1 0 0 0 0 9 11 1 0 0 0 0 9 27 1 0 0 0 0 10 12 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 18 1 0 0 0 0 15 17 1 0 0 0 0 15 19 2 0 0 0 0 17 20 2 0 0 0 0 18 21 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 19 22 1 0 0 0 0 19 37 1 0 0 0 0 20 23 1 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 22 23 2 0 0 0 0 22 42 1 0 0 0 0 23 43 1 0 0 0 0 24 44 1 0 0 0 0 24 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

(1R,2S,4S,7R,8S)-6-ethyl-1'-methoxyspiro[10-oxa-5-azatricyclo[5.3.1.04,8]undec-5-ene-2,3'-indole]-2'-one

4.2 InChl

InChI=1S/C19H22N2O3/c1-3-14-11-8-17-19(9-15(20-14)12(11)10-24-17)13-6-4-5-7-16(13)21(23-2)18(19)22/h4-7,11-12,15,17H,3,8-10H2,1-2H3/t11-,12+,15+,17-,19+/m1/s1

4.3 InChlKey

BIGABVPVCRHEES-NWPJSNQLSA-N

4.4 Canonical SMILES

CCC1=NC2CC3(C4CC1C2CO4)C5=CC=CC=C5N(C3=O)OC

4.5 lsomeric SMILES

CCC1=N[C@H]2C[C@@]3([C@H]4C[C@@H]1[C@@H]2CO4)C5=CC=CC=C5N(C3=O)OC

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 28 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 0.346642 2.97645 0 0
M  V30 2 C -0.27875 2.24421 0 0
M  V30 3 C 0.0426927 1.33649 0 0
M  V30 4 N -0.502733 0.542887 0 0
M  V30 5 C 0.083479 -0.22108 0 0
M  V30 6 C -0.448401 0.144471 0 0
M  V30 7 C -0.566013 0.77905 0 0
M  V30 8 C -0.200462 1.31093 0 0
M  V30 9 C 0.434117 1.42854 0 0
M  V30 10 C 0.965997 1.06299 0 0
M  V30 11 C 0.991204 0.100362 0 0
M  V30 12 C 1.21748 0.919011 0 0
M  V30 13 O 0.621645 1.52429 0 0
M  V30 14 C -1.48184 0.481479 0 0
M  V30 15 C -2.31579 0.962959 0 0
M  V30 16 C -3.14974 0.481479 0 0
M  V30 17 C -3.14974 -0.481479 0 0
M  V30 18 C -2.31579 -0.962959 0 0
M  V30 19 C -1.48184 -0.481479 0 0
M  V30 20 N -0.566013 -0.77905 0 0
M  V30 21 C 0 -0 0 0
M  V30 22 O 1.92592 9.62189e-16 0 0
M  V30 23 O -0.268442 -1.69488 0 0
M  V30 24 C -0.912788 -2.4105 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 10
M  V30 4 2 3 4
M  V30 5 1 4 5
M  V30 6 1 5 11
M  V30 7 1 5 6
M  V30 8 1 6 7
M  V30 9 1 7 21
M  V30 10 1 7 8
M  V30 11 1 7 14
M  V30 12 1 8 13
M  V30 13 1 8 9
M  V30 14 1 9 10
M  V30 15 1 10 11
M  V30 16 1 11 12
M  V30 17 1 12 13
M  V30 18 1 14 19
M  V30 19 2 14 15
M  V30 20 1 15 16
M  V30 21 2 16 17
M  V30 22 1 17 18
M  V30 23 2 18 19
M  V30 24 1 19 20
M  V30 25 1 20 21
M  V30 26 1 20 23
M  V30 27 2 21 22
M  V30 28 1 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