CAS号:35467-43-7-去氢毛钩藤碱 - Hirsuteine-科华智慧

1. 主信息

英文名:	Hirsuteine
中文名:	去氢毛钩藤碱
CAS编号:	35467-43-7
化学分子式：	C₂₂H₂₆N₂O₃
化学分子量：	366.5 g/mol
SMILES：	COC=C(C1CC2C3=C(CCN2CC1C=C)C4=CC=CC=C4N3)C(=O)OC
来源：	钩藤
结构类型：	吲哚类生物碱
其它名称或标识：	hirsuteine hirsuteine hydrochloride hirsuteine, (3beta,16E)-isomer hirsuteine, (R-(R,R))-tartrate (1:1) salt

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≥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 53 56 0 1 0 0 0 0 0999 V2000 -4.0356 -2.4888 0.4701 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8265 1.1948 -1.3323 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7708 -2.7900 0.2048 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2459 2.4839 -0.1995 N 0 0 1 0 0 0 0 0 0 0 0 0 1.9819 -0.7146 -1.1472 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4558 1.3480 -1.1378 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4636 0.0751 -0.0011 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8241 0.5224 -1.3242 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6788 1.3121 0.8980 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3599 2.0821 1.0799 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6692 0.5541 -0.7496 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5098 3.2323 0.0177 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7051 1.0301 0.0286 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6692 2.3985 0.6191 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7406 -0.6652 -0.2915 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6759 -0.0022 0.1342 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2156 0.9496 2.2541 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1973 -1.0851 -0.6110 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9168 -0.1266 0.7902 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7752 -2.0915 0.1496 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7946 -0.1064 -0.9041 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9044 -2.2871 -0.7321 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3804 1.3913 2.7405 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6327 -1.3239 0.6778 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1324 -2.3861 -0.0722 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1682 -3.8460 0.9062 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6624 1.3391 -2.4683 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6846 1.7850 -2.1209 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7528 -0.5900 0.5077 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5136 1.1504 -1.9006 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6280 -0.3533 -1.9566 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3761 2.0101 0.4171 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5612 2.9870 1.6693 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3323 1.4716 1.6744 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3246 4.1103 0.6488 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8316 3.6355 -0.9523 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5413 2.3144 1.7048 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6190 2.9145 0.4394 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4147 -1.3016 -1.7429 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6171 0.2844 2.8722 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3198 0.6930 1.3783 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7115 -0.6446 -1.1074 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5165 -3.1151 -1.3160 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7125 1.0900 3.7280 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0201 2.0543 2.1687 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5902 -1.4246 1.1820 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7053 -3.3069 -0.1463 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5832 -4.0099 1.8163 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8517 -4.5308 0.1137 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2227 -4.0299 1.1287 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7090 1.1379 -2.2142 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3359 0.6860 -3.2854 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5917 2.3750 -2.8131 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 26 1 0 0 0 0 2 21 1 0 0 0 0 2 27 1 0 0 0 0 3 20 2 0 0 0 0 4 6 1 0 0 0 0 4 10 1 0 0 0 0 4 12 1 0 0 0 0 5 11 1 0 0 0 0 5 18 1 0 0 0 0 5 39 1 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 6 28 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 15 1 0 0 0 0 7 29 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 10 1 0 0 0 0 9 17 1 0 0 0 0 9 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 13 2 0 0 0 0 12 14 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 14 1 0 0 0 0 13 16 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 20 1 0 0 0 0 15 21 2 0 0 0 0 16 18 1 0 0 0 0 16 19 2 0 0 0 0 17 23 2 0 0 0 0 17 40 1 0 0 0 0 18 22 2 0 0 0 0 19 24 1 0 0 0 0 19 41 1 0 0 0 0 21 42 1 0 0 0 0 22 25 1 0 0 0 0 22 43 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 24 25 2 0 0 0 0 24 46 1 0 0 0 0 25 47 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 27 51 1 0 0 0 0 27 52 1 0 0 0 0 27 53 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

methyl (E)-2-[(2S,3R,12bR)-3-ethenyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate

4.2 InChl

InChI=1S/C22H26N2O3/c1-4-14-12-24-10-9-16-15-7-5-6-8-19(15)23-21(16)20(24)11-17(14)18(13-26-2)22(25)27-3/h4-8,13-14,17,20,23H,1,9-12H2,2-3H3/b18-13+/t14-,17-,20+/m0/s1

4.3 InChlKey

TZUGIFAYWNNSAO-AZQGJTAVSA-N

4.4 Canonical SMILES

COC=C(C1CC2C3=C(CCN2CC1C=C)C4=CC=CC=C4N3)C(=O)OC

4.5 lsomeric SMILES

CO/C=C(\[C@H]1C[C@@H]2C3=C(CCN2C[C@@H]1C=C)C4=CC=CC=C4N3)/C(=O)OC

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 27 30 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -4.24313 -4.46359 0 0
M  V30 2 O -3.37016 -3.95988 0 0
M  V30 3 C -3.3699 -2.95201 0 0
M  V30 4 C -2.49693 -2.4483 0 0
M  V30 5 C -2.49666 -1.44043 0 0
M  V30 6 C -1.66459 -0.960321 0 0
M  V30 7 C -1.66434 0.000331682 0 0
M  V30 8 C -0.831825 0.480543 0 0
M  V30 9 C -0.831633 1.4418 0 0
M  V30 10 C -1.66396 1.92234 0 0
M  V30 11 C -2.49597 1.44213 0 0
M  V30 12 N -2.49617 0.480874 0 0
M  V30 13 C -3.32824 0.000763985 0 0
M  V30 14 C -3.32849 -0.959889 0 0
M  V30 15 C -4.20146 -1.4636 0 0
M  V30 16 C -4.20172 -2.47147 0 0
M  V30 17 C 0.832707 1.44146 0 0
M  V30 18 C 1.66522 1.92167 0 0
M  V30 19 C 2.49705 1.44113 0 0
M  V30 20 C 2.49686 0.479879 0 0
M  V30 21 C 1.66484 -0.000331782 0 0
M  V30 22 C 0.832516 0.480211 0 0
M  V30 23 N 0 -0 0 0
M  V30 24 C -1.62422 -2.95246 0 0
M  V30 25 O -1.62448 -3.96033 0 0
M  V30 26 O -0.751245 -2.44875 0 0
M  V30 27 C 0.121464 -2.95292 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 2 3 4
M  V30 4 1 4 5
M  V30 5 1 4 24
M  V30 6 1 5 14
M  V30 7 1 5 6
M  V30 8 1 6 7
M  V30 9 1 7 12
M  V30 10 1 7 8
M  V30 11 1 8 23
M  V30 12 2 8 9
M  V30 13 1 9 10
M  V30 14 1 9 17
M  V30 15 1 10 11
M  V30 16 1 11 12
M  V30 17 1 12 13
M  V30 18 1 13 14
M  V30 19 1 14 15
M  V30 20 2 15 16
M  V30 21 1 17 22
M  V30 22 2 17 18
M  V30 23 1 18 19
M  V30 24 2 19 20
M  V30 25 1 20 21
M  V30 26 2 21 22
M  V30 27 1 22 23
M  V30 28 2 24 25
M  V30 29 1 24 26
M  V30 30 1 26 27
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
钩藤	Gambir Plant	Ramulus Uncariae cum Uncis

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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