CAS号:477-27-0-原水仙碱 - Colchiceine-科华智慧

1. 主信息

英文名:	Colchiceine
中文名:	原水仙碱
CAS编号:	477-27-0
化学分子式：	C₂₁H₂₃NO₆
化学分子量：	385.4 g/mol
SMILES：	CC(=O)NC1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)O)OC)OC)OC
来源：	-
结构类型：	-
其它名称或标识：	colchiceine

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

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3. 结构

3.1 二维结构

3.2 三维结构

-1 -2 -3 51 53 0 1 0 0 0 0 0999 V2000 0.7581 1.4975 -1.6332 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4778 1.2149 -1.5529 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6862 -0.0250 0.6023 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8204 0.2308 -1.2501 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0084 2.5602 0.2417 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8902 -3.4744 -1.4092 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2999 -2.4123 -0.0832 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1969 -1.9335 0.9513 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5317 -1.9483 2.3464 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3332 -0.7444 2.7425 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8114 -0.6033 0.5050 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1696 -0.2026 1.6134 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5484 0.4397 0.5216 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9374 0.5806 0.4943 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3340 0.9093 -0.5428 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5627 -0.3498 1.6265 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0863 -0.6292 0.0749 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3634 1.8567 0.5579 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7201 0.7571 -0.5153 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3330 0.1307 0.5678 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9408 0.4726 -0.4253 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7315 -3.1423 -1.1735 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7067 2.3668 0.6349 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8373 1.8211 0.1792 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3993 -3.4897 -2.1043 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1372 2.8412 -1.9157 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2588 0.2525 -2.2570 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4438 1.0232 1.2031 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9919 -2.6902 1.0154 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0819 -2.8562 2.4270 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3158 -2.0491 3.1086 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9715 -1.0314 3.5879 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3027 0.0616 3.1317 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6889 -2.1933 -0.0115 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0503 -0.8467 2.4621 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6049 -1.5870 0.0401 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6286 2.6619 0.6092 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7642 3.3726 1.0507 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0349 -4.1454 -2.8999 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8023 -2.5758 -2.5497 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1909 -4.0077 -1.5555 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2535 3.3698 -2.2855 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8941 2.8573 -2.7048 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5024 3.3689 -1.0276 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8281 -0.7534 -2.2001 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2841 0.2503 -1.8769 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2898 0.5499 -3.3093 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1724 1.1358 2.2576 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2862 1.9671 0.6716 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5030 0.7595 1.1405 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7194 2.0152 -0.1376 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 26 1 0 0 0 0 2 19 1 0 0 0 0 2 27 1 0 0 0 0 3 20 1 0 0 0 0 3 28 1 0 0 0 0 4 21 2 0 0 0 0 5 24 1 0 0 0 0 5 51 1 0 0 0 0 6 22 2 0 0 0 0 7 8 1 0 0 0 0 7 22 1 0 0 0 0 7 34 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 8 29 1 0 0 0 0 9 10 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 12 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 14 1 0 0 0 0 11 17 2 0 0 0 0 12 13 1 0 0 0 0 12 16 2 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 14 18 2 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 16 35 1 0 0 0 0 17 21 1 0 0 0 0 17 36 1 0 0 0 0 18 23 1 0 0 0 0 18 37 1 0 0 0 0 19 20 2 0 0 0 0 21 24 1 0 0 0 0 22 25 1 0 0 0 0 23 24 2 0 0 0 0 23 38 1 0 0 0 0 25 39 1 0 0 0 0 25 40 1 0 0 0 0 25 41 1 0 0 0 0 26 42 1 0 0 0 0 26 43 1 0 0 0 0 26 44 1 0 0 0 0 27 45 1 0 0 0 0 27 46 1 0 0 0 0 27 47 1 0 0 0 0 28 48 1 0 0 0 0 28 49 1 0 0 0 0 28 50 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

N-[(7S)-10-hydroxy-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide

4.2 InChl

InChI=1S/C21H23NO6/c1-11(23)22-15-7-5-12-9-18(26-2)20(27-3)21(28-4)19(12)13-6-8-16(24)17(25)10-14(13)15/h6,8-10,15H,5,7H2,1-4H3,(H,22,23)(H,24,25)/t15-/m0/s1

4.3 InChlKey

PRGILOMAMBLWNG-HNNXBMFYSA-N

4.4 Canonical SMILES

CC(=O)NC1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)O)OC)OC)OC

4.5 lsomeric SMILES

CC(=O)N[C@H]1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)O)OC)OC)OC

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 28 30 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -1.56332 -2.55829 0 0
M  V30 2 C -0.56332 -2.55829 0 0
M  V30 3 O -0.0633201 -3.42431 0 0
M  V30 4 N -0.0633201 -1.69226 0 0
M  V30 5 C -0.56332 -0.826239 0 0
M  V30 6 C -1.56052 -0.900969 0 0
M  V30 7 C -2.2407 -0.167917 0 0
M  V30 8 C -2.09165 0.820914 0 0
M  V30 9 C -2.95768 1.32091 0 0
M  V30 10 C -2.95768 2.32091 0 0
M  V30 11 C -2.09165 2.82091 0 0
M  V30 12 C -1.22563 2.32091 0 0
M  V30 13 C -1.22563 1.32091 0 0
M  V30 14 C -0.294755 0.955573 0 0
M  V30 15 C 0.268565 1.78181 0 0
M  V30 16 C 1.26577 1.85654 0 0
M  V30 17 C 1.94594 1.12349 0 0
M  V30 18 C 1.7969 0.134659 0 0
M  V30 19 O 2.62314 -0.428661 0 0
M  V30 20 C 0.930874 -0.365341 0 0
M  V30 21 C 0 0 0 0
M  V30 22 O 2.90151 1.41824 0 0
M  V30 23 O -0.359604 2.82091 0 0
M  V30 24 C -0.359604 3.82091 0 0
M  V30 25 O -2.09165 3.82091 0 0
M  V30 26 C -2.95768 4.32091 0 0
M  V30 27 O -3.82371 2.82091 0 0
M  V30 28 C -3.82371 3.82091 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 2 4
M  V30 4 1 4 5
M  V30 5 1 5 21
M  V30 6 1 5 6
M  V30 7 1 6 7
M  V30 8 1 7 8
M  V30 9 1 8 13
M  V30 10 2 8 9
M  V30 11 1 9 10
M  V30 12 2 10 11
M  V30 13 1 10 27
M  V30 14 1 11 12
M  V30 15 1 11 25
M  V30 16 2 12 13
M  V30 17 1 12 23
M  V30 18 1 13 14
M  V30 19 1 14 21
M  V30 20 2 14 15
M  V30 21 1 15 16
M  V30 22 2 16 17
M  V30 23 1 17 18
M  V30 24 1 17 22
M  V30 25 2 18 19
M  V30 26 1 18 20
M  V30 27 2 20 21
M  V30 28 1 23 24
M  V30 29 1 25 26
M  V30 30 1 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
秋水仙	Meadow Saffron	Colchicum autumnale

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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