CAS号:7729-23-9-毛钩藤碱 - Hirsutine-科华智慧

1. 主信息

英文名:	Hirsutine
中文名:	毛钩藤碱
CAS编号:	7729-23-9
化学分子式：	C₂₂H₂₈N₂O₃
化学分子量：	368.5 g/mol
SMILES：	CCC1CN2CCC3=C(C2CC1C(=COC)C(=O)OC)NC4=CC=CC=C34
来源：	钩藤
结构类型：	吲哚类生物碱
其它名称或标识：	18,19-dihydrocorynantheine corynantheidine dihydrocorynantheine hirsutine hirsutine, (16E)-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	10mg	HPLC≥98%	1120	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 55 58 0 1 0 0 0 0 0999 V2000 4.0224 2.5161 0.6249 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8725 -1.0497 -1.4059 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7540 2.7993 0.3726 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1974 -2.4467 -0.3374 N 0 0 1 0 0 0 0 0 0 0 0 0 -1.9496 0.7835 -1.1408 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4099 -1.2674 -1.2209 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7267 -1.3278 0.8165 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4942 -0.0490 -0.0145 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8655 -0.4251 -1.3617 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4074 -2.1077 0.9605 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6292 -0.4996 -0.7992 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4583 -3.2094 -0.1577 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6632 -1.0162 -0.0447 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6205 -2.4096 0.4830 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2922 -1.0183 2.2079 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7567 0.7249 -0.2534 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6403 0.0046 0.1056 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1682 1.1222 -0.5909 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5941 -2.2914 2.9673 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7688 2.1209 0.2765 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8202 0.2213 -0.8969 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8828 0.0923 0.7647 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8830 2.3235 -0.6603 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6064 1.2885 0.7038 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1124 2.3856 0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1337 3.8450 1.1457 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7127 -1.1098 -2.5463 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6326 -1.6576 -2.2249 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4332 -1.9903 0.3007 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7726 0.5723 0.5324 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5601 -1.0184 -1.9678 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6656 0.4817 -1.9471 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5961 -3.0544 1.4774 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2813 -1.5305 1.5898 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2710 -4.1170 0.4294 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7784 -3.5655 -1.1465 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4913 -2.3746 1.5713 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5682 -2.9213 0.2811 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5963 -0.3974 2.7845 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2258 -0.4518 2.1196 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3856 1.3998 -1.7093 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6855 -2.7921 3.3139 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1791 -2.9948 2.3662 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1803 -2.0558 3.8624 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7293 0.7850 -1.0635 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2811 -0.7550 1.3157 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4999 3.1787 -1.2069 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5652 1.3608 1.2105 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6913 3.3050 -0.0333 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5447 3.9426 2.0626 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8084 4.5734 0.3970 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1848 4.0302 1.3824 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6582 -2.1229 -2.9558 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7556 -0.9093 -2.2772 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3779 -0.4116 -3.3217 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 41 1 0 0 0 0 6 9 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 10 1 0 0 0 0 7 15 1 0 0 0 0 7 29 1 0 0 0 0 8 9 1 0 0 0 0 8 16 1 0 0 0 0 8 30 1 0 0 0 0 9 31 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 17 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 19 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 20 1 0 0 0 0 16 21 2 0 0 0 0 17 18 1 0 0 0 0 17 22 2 0 0 0 0 18 23 2 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 21 45 1 0 0 0 0 22 24 1 0 0 0 0 22 46 1 0 0 0 0 23 25 1 0 0 0 0 23 47 1 0 0 0 0 24 25 2 0 0 0 0 24 48 1 0 0 0 0 25 49 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 27 53 1 0 0 0 0 27 54 1 0 0 0 0 27 55 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-ethyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate

4.2 InChl

InChI=1S/C22H28N2O3/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/h5-8,13-14,17,20,23H,4,9-12H2,1-3H3/b18-13+/t14-,17-,20+/m0/s1

4.3 InChlKey

NMLUOJBSAYAYEM-AZQGJTAVSA-N

4.4 Canonical SMILES

CCC1CN2CCC3=C(C2CC1C(=COC)C(=O)OC)NC4=CC=CC=C34

4.5 lsomeric SMILES

CC[C@H]1CN2CCC3=C([C@H]2C[C@@H]1/C(=C\OC)/C(=O)OC)NC4=CC=CC=C34

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 5.90688 2.4009 0 0
M  V30 2 C 5.03417 2.90506 0 0
M  V30 3 C 4.1612 2.40135 0 0
M  V30 4 C 4.16095 1.4407 0 0
M  V30 5 N 3.32887 0.960589 0 0
M  V30 6 C 3.32868 -0.000663365 0 0
M  V30 7 C 2.49666 -0.480874 0 0
M  V30 8 C 1.66434 -0.000331682 0 0
M  V30 9 C 1.66453 0.960921 0 0
M  V30 10 C 2.49705 1.44113 0 0
M  V30 11 C 2.4973 2.40178 0 0
M  V30 12 C 3.32937 2.88189 0 0
M  V30 13 C 3.32963 3.88976 0 0
M  V30 14 C 2.45692 4.39393 0 0
M  V30 15 O 2.45719 5.4018 0 0
M  V30 16 C 1.58448 5.90596 0 0
M  V30 17 C 4.20261 4.39347 0 0
M  V30 18 O 4.20287 5.40134 0 0
M  V30 19 O 5.07531 3.88931 0 0
M  V30 20 C 5.94829 4.39302 0 0
M  V30 21 N 0.832707 1.44146 0 0
M  V30 22 C 0.000191566 0.961253 0 0
M  V30 23 C -0.832133 1.4418 0 0
M  V30 24 C -1.66415 0.961584 0 0
M  V30 25 C -1.66434 0.000331682 0 0
M  V30 26 C -0.832516 -0.480211 0 0
M  V30 27 C 0 0 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 12
M  V30 4 1 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 8
M  V30 10 1 8 27
M  V30 11 2 8 9
M  V30 12 1 9 10
M  V30 13 1 9 21
M  V30 14 1 10 11
M  V30 15 1 11 12
M  V30 16 1 12 13
M  V30 17 2 13 14
M  V30 18 1 13 17
M  V30 19 1 14 15
M  V30 20 1 15 16
M  V30 21 2 17 18
M  V30 22 1 17 19
M  V30 23 1 19 20
M  V30 24 1 21 22
M  V30 25 1 22 27
M  V30 26 2 22 23
M  V30 27 1 23 24
M  V30 28 2 24 25
M  V30 29 1 25 26
M  V30 30 2 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
白钩藤	White Gambirplant	Uncaria sessilifructus [Syn. Nauclea sessilifructu
秘鲁钩藤	Una de Gato (Cat’s Claw)	Uncaria tomentosa
冬瓜皮	Chinese Waxgourd Peel	Exocarpium Benincasae
杜仲叶	Eucommiae Folium	-
多买钩藤	Many-veined Gambirplant	Uncaria nervosa
风箱树叶	Common Butterbush	Cephalanthus occidentalis
钩藤	Gambir Plant	Ramulus Uncariae cum Uncis
圭亚那钩藤	Garabato,Unganangi, Cat’s Claw	Uncaria guianensis
华钩藤	Chinese Gambirplant	Uncaria sinensis
夏钩藤	Narrow Gambirplant	Uncaria attenuata

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7. 相关靶点

基因靶点	靶点位置	参考文献
AKT1	14q32.33	29789524
CASP3	4q35.1	29789524
GSK3B	3q13.33	29789524
PIK3CA	3q26.32	29789524
PIK3CB	3q22.3	29789524
PIK3CD	1p36.22	29789524
PIK3CG	7q22.3	29789524
PIK3R1	5q13.1	29789524
PTEN	10q23.31	29789524
PTPRU	1p35.3	29789524

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8. 相关疾病

疾病名称	疾病类型	参考文献
Lung Neoplasms	group	29789524

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