CAS号:5523-37-5-Vallesiachotamine - Vallesiachotamine-科华智慧

1. 主信息

英文名:	Vallesiachotamine
中文名:	Vallesiachotamine
CAS编号:	5523-37-5
化学分子式：	C₂₁H₂₂N₂O₃
化学分子量：	350.4 g/mol
SMILES：	CC=C(C=O)C1CC2C3=C(CCN2C=C1C(=O)OC)C4=CC=CC=C4N3
来源：	合成化合物
结构类型：	-
其它名称或标识：	vallesiachotamine

2. 供应商与价格

供应商	包装规格	含量	价格(元)	环境要求	货期	说明
科华智慧	5mg	HPLC≥95%	3200	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 48 51 0 1 0 0 0 0 0999 V2000 -4.5143 0.3802 -1.0905 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1096 2.5516 -0.3975 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5831 -1.3359 2.5863 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2095 1.4115 0.4904 N 0 0 3 0 0 0 0 0 0 0 0 0 2.4426 -1.2488 0.0163 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2388 -0.0081 0.3828 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5341 -0.6896 -0.7709 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7173 -0.1034 0.1719 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0680 -0.5383 -0.6276 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5816 0.9697 0.1478 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7432 2.3733 1.0773 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0845 2.3637 0.3158 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4202 0.8917 -0.3064 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5199 1.7479 0.1966 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8918 0.4595 -0.0593 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7764 -0.9335 -0.1389 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6125 -1.4812 0.4078 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1693 1.0411 -0.1855 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7648 1.3962 -0.5921 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8804 -1.7703 -0.3391 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0089 -2.7531 0.2323 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2806 0.2145 -0.3872 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7290 -0.9521 1.7955 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1360 -1.1691 -0.4625 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0036 -3.5370 -1.0410 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8649 0.7191 -1.4222 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0211 -0.5121 1.3315 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2278 -0.2362 -1.7256 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2609 -1.7508 -0.8402 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4846 -0.7900 -1.6112 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9052 2.1049 2.1291 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3378 3.3920 1.0649 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8165 2.9735 0.8565 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9460 2.8096 -0.6767 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7500 2.7857 0.4097 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0648 -2.1864 0.0086 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2983 2.1182 -0.1286 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7700 -2.8480 -0.3970 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3797 -3.3197 1.0851 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9994 -0.1908 2.0999 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2675 0.6589 -0.4856 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0130 -1.7921 -0.6191 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4267 -4.4570 -0.9037 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0275 -3.8124 -1.3112 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5637 -2.9922 -1.8796 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3550 -0.1783 -1.8090 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8820 1.4913 -2.1972 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4007 1.0551 -0.5293 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 26 1 0 0 0 0 2 19 2 0 0 0 0 3 23 2 0 0 0 0 4 6 1 0 0 0 0 4 11 1 0 0 0 0 4 14 1 0 0 0 0 5 8 1 0 0 0 0 5 16 1 0 0 0 0 5 36 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 27 1 0 0 0 0 7 9 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 10 2 0 0 0 0 9 13 1 0 0 0 0 9 17 1 0 0 0 0 9 30 1 0 0 0 0 10 12 1 0 0 0 0 10 15 1 0 0 0 0 11 12 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 14 2 0 0 0 0 13 19 1 0 0 0 0 14 35 1 0 0 0 0 15 16 1 0 0 0 0 15 18 2 0 0 0 0 16 20 2 0 0 0 0 17 21 2 0 0 0 0 17 23 1 0 0 0 0 18 22 1 0 0 0 0 18 37 1 0 0 0 0 20 24 1 0 0 0 0 20 38 1 0 0 0 0 21 25 1 0 0 0 0 21 39 1 0 0 0 0 22 24 2 0 0 0 0 22 41 1 0 0 0 0 23 40 1 0 0 0 0 24 42 1 0 0 0 0 25 43 1 0 0 0 0 25 44 1 0 0 0 0 25 45 1 0 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

methyl (2S,12bS)-2-[(E)-1-oxobut-2-en-2-yl]-1,2,6,7,12,12b-hexahydroindolo[2,3-a]quinolizine-3-carboxylate

4.2 InChl

InChI=1S/C21H22N2O3/c1-3-13(12-24)16-10-19-20-15(14-6-4-5-7-18(14)22-20)8-9-23(19)11-17(16)21(25)26-2/h3-7,11-12,16,19,22H,8-10H2,1-2H3/b13-3-/t16-,19-/m0/s1

4.3 InChlKey

NTVLUSJWJRSPSM-JXSBNBLESA-N

4.4 Canonical SMILES

CC=C(C=O)C1CC2C3=C(CCN2C=C1C(=O)OC)C4=CC=CC=C4N3

4.5 lsomeric SMILES

C/C=C(/C=O)\[C@@H]1C[C@H]2C3=C(CCN2C=C1C(=O)OC)C4=CC=CC=C4N3

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 26 29 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -1.62437 3.96163 0 0
M  V30 2 C -1.62425 2.95349 0 0
M  V30 3 C -2.49726 2.44931 0 0
M  V30 4 C -3.3704 2.95328 0 0
M  V30 5 O -3.37052 3.96142 0 0
M  V30 6 C -2.49714 1.44117 0 0
M  V30 7 C -1.66491 0.960813 0 0
M  V30 8 C -1.66479 -0.000100762 0 0
M  V30 9 C -0.832117 -0.480557 0 0
M  V30 10 C -0.832059 -1.44207 0 0
M  V30 11 C -1.66468 -1.92263 0 0
M  V30 12 C -2.49685 -1.44217 0 0
M  V30 13 N -2.49691 -0.480658 0 0
M  V30 14 C -3.32914 -0.000302233 0 0
M  V30 15 C -3.32926 0.960611 0 0
M  V30 16 C -4.2024 1.46458 0 0
M  V30 17 O -4.20252 2.47272 0 0
M  V30 18 O -5.07541 0.9604 0 0
M  V30 19 C -5.94855 1.46437 0 0
M  V30 20 C 0.832733 -1.44197 0 0
M  V30 21 C 1.66541 -1.92243 0 0
M  V30 22 C 2.49753 -1.44187 0 0
M  V30 23 C 2.49747 -0.480356 0 0
M  V30 24 C 1.66529 0.000100792 0 0
M  V30 25 C 0.832675 -0.480457 0 0
M  V30 26 N 0 -0 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 3 4
M  V30 4 1 3 6
M  V30 5 2 4 5
M  V30 6 1 6 15
M  V30 7 1 6 7
M  V30 8 1 7 8
M  V30 9 1 8 13
M  V30 10 1 8 9
M  V30 11 1 9 26
M  V30 12 2 9 10
M  V30 13 1 10 11
M  V30 14 1 10 20
M  V30 15 1 11 12
M  V30 16 1 12 13
M  V30 17 1 13 14
M  V30 18 2 14 15
M  V30 19 1 15 16
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 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
车前草	all-grass of Rippleseed plantain	Herba Plantaginis
川芎	Chuanxiong rhizome, Szechuan lovage root	Radix chuanxiong；Rhizoma Chuanxiong
冬瓜皮	Chinese Waxgourd Peel	Exocarpium Benincasae
杜仲叶	Eucommiae Folium	-
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