CAS号:6859-01-4-异钩藤碱 - Isorhynchophylline-科华智慧

1. 主信息

英文名:	Isorhynchophylline
中文名:	异钩藤碱
CAS编号:	6859-01-4
化学分子式：	C₂₂H₂₈N₂O₄
化学分子量：	384.5 g/mol
SMILES：	CCC1CN2CCC3(C2CC1C(=COC)C(=O)OC)C4=CC=CC=C4NC3=O
来源：	钩藤
结构类型：	吲哚类生物碱
其它名称或标识：	isorhynchophylline isorhyncophylline rhynchophylline rhyncophylline rhyncophylline, (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	20mg	HPLC≥98%	432	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 56 59 0 1 0 0 0 0 0999 V2000 -2.6959 1.4375 -2.8385 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6605 -1.5381 -0.9897 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6608 -1.5399 1.8144 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2672 -0.5594 -2.5358 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5737 1.9872 0.7047 N 0 0 2 0 0 0 0 0 0 0 0 0 -3.4975 -0.5487 -1.8865 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7673 1.1525 -0.4855 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2844 0.9058 -0.4567 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1687 -0.0551 -0.4527 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8506 2.2018 0.1608 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6336 0.4182 -0.3668 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8195 1.4050 0.8167 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6276 2.9956 0.6308 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7747 2.5426 0.7625 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7691 -0.3292 0.2633 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8289 0.6789 -1.8898 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2282 2.0081 0.8483 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4660 -1.1407 -0.6300 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5467 -0.7672 -0.2690 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6314 -0.7142 1.5866 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4261 2.8695 2.0775 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0313 -2.3454 -0.2615 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5121 -0.9338 -1.3960 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5205 -1.6366 0.7519 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1945 -1.9304 1.9863 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8875 -2.7397 1.0691 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6498 -1.7407 -2.0046 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2374 -2.0835 2.9901 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5211 1.7407 -1.3837 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0231 -0.6546 -1.3606 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0864 -0.6999 0.3920 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5091 1.9970 1.0137 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4273 2.7945 -0.5585 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8457 0.9802 -1.2868 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6559 0.8780 1.7652 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3925 3.7772 -0.1027 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8069 3.4717 1.5999 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8393 3.1583 1.6655 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9715 3.1965 -0.0975 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4201 2.5995 -0.0548 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9804 1.2119 0.8730 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9571 -0.9613 -2.6897 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0995 -0.0967 2.3021 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8774 3.8135 2.0134 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1260 2.3472 2.9915 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4855 3.1297 2.1783 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5697 -2.9647 -0.9699 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1686 -2.5019 0.8060 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0962 -2.2549 3.0189 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3171 -3.6805 1.4028 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5123 -2.2308 -1.5452 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9704 -0.7796 -2.4176 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2559 -2.3891 -2.7930 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1844 -1.5878 3.2314 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3868 -3.1643 2.8912 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5441 -1.9125 3.8190 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 2 0 0 0 0 2 23 1 0 0 0 0 2 27 1 0 0 0 0 3 24 1 0 0 0 0 3 28 1 0 0 0 0 4 23 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 16 1 0 0 0 0 6 18 1 0 0 0 0 6 42 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 29 1 0 0 0 0 8 10 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 9 11 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 13 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 12 1 0 0 0 0 11 19 1 0 0 0 0 11 34 1 0 0 0 0 12 14 1 0 0 0 0 12 17 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 18 1 0 0 0 0 15 20 2 0 0 0 0 17 21 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 18 22 2 0 0 0 0 19 23 1 0 0 0 0 19 24 2 0 0 0 0 20 25 1 0 0 0 0 20 43 1 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 22 26 1 0 0 0 0 22 47 1 0 0 0 0 24 48 1 0 0 0 0 25 26 2 0 0 0 0 25 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 28 54 1 0 0 0 0 28 55 1 0 0 0 0 28 56 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

methyl (E)-2-[(3S,6'R,7'S,8'aS)-6'-ethyl-2-oxospiro[1H-indole-3,1'-3,5,6,7,8,8a-hexahydro-2H-indolizine]-7'-yl]-3-methoxyprop-2-enoate

4.2 InChl

InChI=1S/C22H28N2O4/c1-4-14-12-24-10-9-22(17-7-5-6-8-18(17)23-21(22)26)19(24)11-15(14)16(13-27-2)20(25)28-3/h5-8,13-15,19H,4,9-12H2,1-3H3,(H,23,26)/b16-13+/t14-,15-,19-,22-/m0/s1

4.3 InChlKey

DAXYUDFNWXHGBE-VKCGGMIFSA-N

4.4 Canonical SMILES

CCC1CN2CCC3(C2CC1C(=COC)C(=O)OC)C4=CC=CC=C4NC3=O

4.5 lsomeric SMILES

CC[C@H]1CN2CC[C@@]3([C@@H]2C[C@@H]1/C(=C\OC)/C(=O)OC)C4=CC=CC=C4NC3=O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 28 31 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 3.82737 -2.11803 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 4.6934 -0.618034 0 0
M  V30 15 C 5.55942 -1.11803 0 0
M  V30 16 C 2.96135 0.381966 0 0
M  V30 17 O 3.82737 0.881966 0 0
M  V30 18 O 2.09532 0.881966 0 0
M  V30 19 C 2.09532 1.88197 0 0
M  V30 20 C -1.53884 -0.5 0 0
M  V30 21 C -2.40487 -1 0 0
M  V30 22 C -3.27089 -0.5 0 0
M  V30 23 C -3.27089 0.5 0 0
M  V30 24 C -2.40487 1 0 0
M  V30 25 C -1.53884 0.5 0 0
M  V30 26 N -0.587785 0.809017 0 0
M  V30 27 C 0 0 0 0
M  V30 28 O 1 -2.22045e-16 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 11
M  V30 4 1 3 4
M  V30 5 1 4 5
M  V30 6 1 5 9
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 1 8 9
M  V30 12 1 8 20
M  V30 13 1 9 10
M  V30 14 1 10 11
M  V30 15 1 11 12
M  V30 16 2 12 13
M  V30 17 1 12 16
M  V30 18 1 13 14
M  V30 19 1 14 15
M  V30 20 2 16 17
M  V30 21 1 16 18
M  V30 22 1 18 19
M  V30 23 1 20 25
M  V30 24 2 20 21
M  V30 25 1 21 22
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 1 26 27
M  V30 31 2 27 28
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
长话钩藤	Longflower Gambirplant	Uncaria longiflora
大叶钩藤	Largeleaf Gambirplant	Uncaria macrophylla
刀豆	Jack Bean	Semen Cavaliae
冬瓜皮	Chinese Waxgourd Peel	Exocarpium Benincasae
杜仲叶	Eucommiae Folium	-
儿茶	Cutch, Black Catechu	Catechu
非洲钩藤	African Gambirplant	Uncaria africana
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
BECN1	17q21.31	22113202
MTOR	1p36.22	22113202
SNCA	4q22.1	22113202
SNCAIP	5q23.2	22113202

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8. 相关疾病

疾病名称	疾病类型	参考文献
Parkinson Disease	disease	22113202

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