CAS号:2182-14-1-文多灵 - Vindoline-科华智慧

1. 主信息

英文名:	Vindoline
中文名:	文多灵
CAS编号:	2182-14-1
化学分子式：	C₂₅H₃₂N₂O₆
化学分子量：	456.5 g/mol
SMILES：	CCC12C=CCN3C1C4(CC3)C(C(C2OC(=O)C)(C(=O)OC)O)N(C5=C4C=CC(=C5)OC)C
来源：	长春花
结构类型：	吲哚类生物碱
其它名称或标识：	vindoline vindoline, citrate, (2beta,3beta,4beta,5alpha,12beta,19alpha)-isomer vindoline, monohydrochloride, (2beta,3beta,4beta,5alpha,12beta,19alpha)-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%	80	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 65 69 0 1 0 0 0 0 0999 V2000 2.9465 0.5512 -0.4320 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1540 2.5750 -0.7172 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5275 2.6914 1.8371 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4141 1.7696 0.9900 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5916 -0.4528 0.2821 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3379 2.8268 -0.5033 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9430 -2.1575 -0.8291 N 0 0 2 0 0 0 0 0 0 0 0 0 -1.2828 0.9198 -1.5411 N 0 0 3 0 0 0 0 0 0 0 0 0 -0.1116 -1.0465 -0.8034 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9436 -1.6602 0.1334 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6120 -0.7182 1.1723 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0740 0.4711 -1.1875 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7092 1.3581 -0.0844 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0169 -1.9387 -2.0811 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9262 0.6813 0.5711 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5517 -1.0308 -0.3432 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1876 -2.8471 -1.8656 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6972 -0.6190 2.4114 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1820 0.1094 -0.8684 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9235 -1.3339 1.6655 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9462 -3.0058 -0.1833 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5099 -2.3779 1.0600 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2039 1.9475 0.9592 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2579 -1.9754 0.3867 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5953 2.1494 -2.2203 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4778 -1.9808 3.0274 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5402 0.3067 -0.6721 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6205 -1.7657 0.5987 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2579 -0.6348 0.0703 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3361 1.7164 -1.0173 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7771 1.4415 -2.4229 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2197 3.3135 2.8873 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1833 0.7164 -0.2805 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5212 -2.5506 0.6080 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7036 0.5510 -2.0830 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1283 -1.3376 -2.9866 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9108 -2.5524 -2.2466 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3644 1.3043 1.3628 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8464 -3.8367 -1.5362 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7695 -2.9695 -2.7845 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2866 -0.2158 2.1690 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1399 0.0497 3.1608 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3997 -0.9001 2.5416 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7670 -3.1764 -0.8893 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5346 -3.9862 0.0880 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4285 -2.7882 1.4678 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7848 -2.8754 0.7611 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3883 3.0428 -1.0853 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7560 2.4777 -2.8417 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8387 2.9456 -1.5100 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4506 2.0151 -2.8913 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1912 -2.6253 2.4561 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3948 -2.5324 3.2490 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0241 -1.8414 3.9936 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9841 1.1993 -1.0964 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1918 -2.4961 1.1660 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9548 1.0054 -2.9952 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6387 0.7692 -2.4155 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0713 2.3807 -2.9000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9543 4.0080 2.4689 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4780 3.8748 3.5142 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7115 2.5536 3.5020 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7613 1.6300 0.1522 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2456 0.7001 -0.0155 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1281 0.7100 -1.3745 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 30 1 0 0 0 0 2 13 1 0 0 0 0 2 48 1 0 0 0 0 3 23 1 0 0 0 0 3 32 1 0 0 0 0 4 23 2 0 0 0 0 5 29 1 0 0 0 0 5 33 1 0 0 0 0 6 30 2 0 0 0 0 7 10 1 0 0 0 0 7 17 1 0 0 0 0 7 21 1 0 0 0 0 8 12 1 0 0 0 0 8 19 1 0 0 0 0 8 25 1 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 9 14 1 0 0 0 0 9 16 1 0 0 0 0 10 11 1 0 0 0 0 10 34 1 0 0 0 0 11 15 1 0 0 0 0 11 18 1 0 0 0 0 11 20 1 0 0 0 0 12 13 1 0 0 0 0 12 35 1 0 0 0 0 13 15 1 0 0 0 0 13 23 1 0 0 0 0 14 17 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 38 1 0 0 0 0 16 19 2 0 0 0 0 16 24 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 18 26 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 19 27 1 0 0 0 0 20 22 2 0 0 0 0 20 43 1 0 0 0 0 21 22 1 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 22 46 1 0 0 0 0 24 28 2 0 0 0 0 24 47 1 0 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0 25 51 1 0 0 0 0 26 52 1 0 0 0 0 26 53 1 0 0 0 0 26 54 1 0 0 0 0 27 29 2 0 0 0 0 27 55 1 0 0 0 0 28 29 1 0 0 0 0 28 56 1 0 0 0 0 30 31 1 0 0 0 0 31 57 1 0 0 0 0 31 58 1 0 0 0 0 31 59 1 0 0 0 0 32 60 1 0 0 0 0 32 61 1 0 0 0 0 32 62 1 0 0 0 0 33 63 1 0 0 0 0 33 64 1 0 0 0 0 33 65 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate

4.2 InChl

InChI=1S/C25H32N2O6/c1-6-23-10-7-12-27-13-11-24(19(23)27)17-9-8-16(31-4)14-18(17)26(3)20(24)25(30,22(29)32-5)21(23)33-15(2)28/h7-10,14,19-21,30H,6,11-13H2,1-5H3/t19-,20+,21+,23+,24+,25-/m0/s1

4.3 InChlKey

CXBGOBGJHGGWIE-ACSXSLCXSA-N

4.4 Canonical SMILES

CCC12C=CCN3C1C4(CC3)C(C(C2OC(=O)C)(C(=O)OC)O)N(C5=C4C=CC(=C5)OC)C

4.5 lsomeric SMILES

CC[C@@]12C=CCN3[C@@H]1[C@]4(CC3)[C@H]([C@]([C@@H]2OC(=O)C)(C(=O)OC)O)N(C5=C4C=CC(=C5)OC)C

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 33 37 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 5.45512 1.35391 0 0
M  V30 2 C 4.75731 1.03249 0 0
M  V30 3 C 4.09207 1.4168 0 0
M  V30 4 C 4.59779 1.99515 0 0
M  V30 5 C 4.46093 2.75113 0 0
M  V30 6 C 3.78455 3.11548 0 0
M  V30 7 N 3.07797 2.81384 0 0
M  V30 8 C 3.2741 1.88934 0 0
M  V30 9 C 2.45545 1.41712 0 0
M  V30 10 C 1.75337 2.04978 0 0
M  V30 11 C 2.13812 2.913 0 0
M  V30 12 C 2.45526 0.471885 0 0
M  V30 13 C 3.27372 -0.000652412 0 0
M  V30 14 C 4.09188 0.471559 0 0
M  V30 15 O 4.90989 -0.000904207 0 0
M  V30 16 C 5.7893 0.344066 0 0
M  V30 17 O 6.52775 -0.245038 0 0
M  V30 18 C 5.93025 1.27814 0 0
M  V30 19 C 3.27366 -0.945302 0 0
M  V30 20 O 2.45553 -1.41757 0 0
M  V30 21 O 4.09171 -1.41768 0 0
M  V30 22 C 4.90984 -0.945416 0 0
M  V30 23 O 4.08236 -0.467521 0 0
M  V30 24 N 1.63711 -0.000326255 0 0
M  V30 25 C 0.818647 0.472211 0 0
M  V30 26 C 0.818835 1.41745 0 0
M  V30 27 C 0.000376651 1.88999 0 0
M  V30 28 C -0.817779 1.41778 0 0
M  V30 29 C -0.817968 0.472537 0 0
M  V30 30 C 0 0 0 0
M  V30 31 O -1.63617 0.00040034 0 0
M  V30 32 C -1.5236 -0.937518 0 0
M  V30 33 C 1.63689 -0.93467 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 8
M  V30 4 1 3 14
M  V30 5 1 3 4
M  V30 6 2 4 5
M  V30 7 1 5 6
M  V30 8 1 6 7
M  V30 9 1 7 11
M  V30 10 1 7 8
M  V30 11 1 8 9
M  V30 12 1 9 26
M  V30 13 1 9 10
M  V30 14 1 9 12
M  V30 15 1 10 11
M  V30 16 1 12 13
M  V30 17 1 12 24
M  V30 18 1 13 14
M  V30 19 1 13 19
M  V30 20 1 13 23
M  V30 21 1 14 15
M  V30 22 1 15 16
M  V30 23 2 16 17
M  V30 24 1 16 18
M  V30 25 2 19 20
M  V30 26 1 19 21
M  V30 27 1 21 22
M  V30 28 1 24 25
M  V30 29 1 24 33
M  V30 30 1 25 30
M  V30 31 2 25 26
M  V30 32 1 26 27
M  V30 33 2 27 28
M  V30 34 1 28 29
M  V30 35 2 29 30
M  V30 36 1 29 31
M  V30 37 1 31 32
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
长春花	Madagascar Periwinkle	Catharanthus roseus

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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