CAS号:5171-37-9-钩藤碱E - Isopteropodine-科华智慧

1. 主信息

英文名:	Isopteropodine
中文名:	钩藤碱E
CAS编号:	5171-37-9
化学分子式：	C₂₁H₂₄N₂O₄
化学分子量：	368.4 g/mol
SMILES：	CC1C2CN3CCC4(C3CC2C(=CO1)C(=O)OC)C5=CC=CC=C5NC4=O
来源：	-
结构类型：	-
其它名称或标识：	(1'S,3S,4'aS,5'aS,10'aS)-1,2,5',5'a,7',8',10',10'a-octahydro-1'-methyl-2-oxospiro(3H-indole-3,6'(4'aH)-(1H)pyrano(3,4-f)indolizine)-4'-carboxylic acid methyl ester isopteropodine uncarine E

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%	2000	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 51 55 0 1 0 0 0 0 0999 V2000 -3.2402 -1.4921 1.6161 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4962 1.1434 -2.8678 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1228 2.2909 -1.0820 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5749 2.6514 1.1598 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3337 -1.8993 -0.9935 N 0 0 1 0 0 0 0 0 0 0 0 0 3.2058 1.7547 -0.7187 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5154 -0.4539 -1.1736 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0210 -0.2921 -0.9091 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4641 0.3349 -0.3055 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0842 -1.6396 -0.5722 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9173 -0.0934 -0.6085 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6242 -1.6079 -1.4435 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9941 -2.3229 -1.4236 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4239 -2.5091 -1.7506 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4435 -0.0075 0.5119 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1461 -2.1093 0.9055 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5833 0.9369 -1.6664 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8660 0.5326 0.3687 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1269 1.2064 0.5555 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2624 -0.7433 1.6714 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3518 -3.6155 1.0462 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4487 -0.1650 1.3497 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6376 1.7354 1.7245 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2326 1.9423 0.2255 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7690 -0.2296 2.8694 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4499 1.0003 2.8955 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4499 3.6512 -1.3846 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3101 -0.1913 -2.2236 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3414 1.4079 -0.4999 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2553 0.1884 0.7604 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0562 -1.8751 -1.0315 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1594 0.2134 -1.6345 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2734 -2.0931 -0.7045 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2209 -1.4592 -2.3507 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0849 -3.4117 -1.3543 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1577 -2.0697 -2.4801 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2251 -2.5010 -2.8299 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6081 -3.5423 -1.4398 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2235 -1.8455 1.4376 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6648 2.6344 -0.9233 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7397 -1.6933 1.6620 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4878 -4.1821 0.6894 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5182 -3.8816 2.0962 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2411 -3.9411 0.4954 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1811 0.2347 2.0385 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1663 2.6816 1.7405 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6361 -0.7873 3.7926 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8356 1.3792 3.8382 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3235 3.7998 -2.4602 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7747 4.3294 -0.8543 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4915 3.8578 -1.1210 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 22 1 0 0 0 0 2 17 2 0 0 0 0 3 24 1 0 0 0 0 3 27 1 0 0 0 0 4 24 2 0 0 0 0 5 7 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 6 17 1 0 0 0 0 6 19 1 0 0 0 0 6 40 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 28 1 0 0 0 0 8 12 1 0 0 0 0 8 15 1 0 0 0 0 8 17 1 0 0 0 0 9 11 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 10 16 1 0 0 0 0 10 31 1 0 0 0 0 11 18 1 0 0 0 0 11 32 1 0 0 0 0 12 14 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 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 20 2 0 0 0 0 16 21 1 0 0 0 0 16 39 1 0 0 0 0 18 22 2 0 0 0 0 18 24 1 0 0 0 0 19 23 2 0 0 0 0 20 25 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 21 44 1 0 0 0 0 22 45 1 0 0 0 0 23 26 1 0 0 0 0 23 46 1 0 0 0 0 25 26 2 0 0 0 0 25 47 1 0 0 0 0 26 48 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 27 51 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

methyl (1S,4aS,5aS,6S,10aS)-1-methyl-2'-oxospiro[1,4a,5,5a,7,8,10,10a-octahydropyrano[3,4-f]indolizine-6,3'-1H-indole]-4-carboxylate

4.2 InChl

InChI=1S/C21H24N2O4/c1-12-14-10-23-8-7-21(16-5-3-4-6-17(16)22-20(21)25)18(23)9-13(14)15(11-27-12)19(24)26-2/h3-6,11-14,18H,7-10H2,1-2H3,(H,22,25)/t12-,13-,14-,18-,21-/m0/s1

4.3 InChlKey

JMIAZDVHNCCPDM-PFDNRQJHSA-N

4.4 Canonical SMILES

CC1C2CN3CCC4(C3CC2C(=CO1)C(=O)OC)C5=CC=CC=C5NC4=O

4.5 lsomeric SMILES

C[C@H]1[C@@H]2CN3CC[C@@]4([C@@H]3C[C@@H]2C(=CO1)C(=O)OC)C5=CC=CC=C5NC4=O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 27 31 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -2.96135 3.61803 0 0
M  V30 2 C -2.96135 2.61803 0 0
M  V30 3 C -2.09532 2.11803 0 0
M  V30 4 C -1.2293 2.61803 0 0
M  V30 5 N -0.363271 2.11803 0 0
M  V30 6 C 0.587785 2.42705 0 0
M  V30 7 C 1.17557 1.61803 0 0
M  V30 8 C 0.587785 0.809017 0 0
M  V30 9 C -0.363271 1.11803 0 0
M  V30 10 C -1.2293 0.618034 0 0
M  V30 11 C -2.09532 1.11803 0 0
M  V30 12 C -2.96135 0.618034 0 0
M  V30 13 C -3.82737 1.11803 0 0
M  V30 14 O -3.82737 2.11803 0 0
M  V30 15 C -2.96135 -0.381966 0 0
M  V30 16 O -3.82737 -0.881966 0 0
M  V30 17 O -2.09532 -0.881966 0 0
M  V30 18 C -2.09532 -1.88197 0 0
M  V30 19 C 1.53884 0.5 0 0
M  V30 20 C 2.40487 1 0 0
M  V30 21 C 3.27089 0.5 0 0
M  V30 22 C 3.27089 -0.5 0 0
M  V30 23 C 2.40487 -1 0 0
M  V30 24 C 1.53884 -0.5 0 0
M  V30 25 N 0.587785 -0.809017 0 0
M  V30 26 C 0 -0 0 0
M  V30 27 O -1 -1.66533e-16 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 14
M  V30 3 1 2 3
M  V30 4 1 3 11
M  V30 5 1 3 4
M  V30 6 1 4 5
M  V30 7 1 5 9
M  V30 8 1 5 6
M  V30 9 1 6 7
M  V30 10 1 7 8
M  V30 11 1 8 26
M  V30 12 1 8 9
M  V30 13 1 8 19
M  V30 14 1 9 10
M  V30 15 1 10 11
M  V30 16 1 11 12
M  V30 17 2 12 13
M  V30 18 1 12 15
M  V30 19 1 13 14
M  V30 20 2 15 16
M  V30 21 1 15 17
M  V30 22 1 17 18
M  V30 23 1 19 24
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 23 24
M  V30 29 1 24 25
M  V30 30 1 25 26
M  V30 31 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
北越钩藤	North Viet-Nam Gambirplant	Uncaria homomalla
秘鲁钩藤	Una de Gato (Cat’s Claw)	Uncaria tomentosa
长话钩藤	Longflower Gambirplant	Uncaria longiflora
东方钩藤	Oriental Gambirplant	Uncaria orientalis
杜仲叶	Eucommiae Folium	-
端绒毛钩藤	Velutinous Gambirplant	Uncaria veluntina
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
攀枝钩藤	Climbing Gambirplant	Uncaria scandens

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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