CAS号:64-86-8-秋水仙碱 - Colchicine-科华智慧

1. 主信息

英文名:	Colchicine
中文名:	秋水仙碱
CAS编号:	64-86-8
化学分子式：	C₂₂H₂₅NO₆
化学分子量：	399.4 g/mol
SMILES：	CC(=O)NC1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)OC)OC)OC)OC
来源：	-
结构类型：	-
其它名称或标识：	Colchicine Colchicine, (+-)-Isomer Colchicine, (R)-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%	60	点击购买	2-8℃	现货	-
科华智慧	1g	生物技术级，98%，	208	点击购买	2-8℃	现货	-
科华智慧	5g	生物技术级，98%，	960	点击购买	2-8℃	现货	-
科华智慧	25g	生物技术级，98%，	4400	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 54 56 0 1 0 0 0 0 0999 V2000 0.7092 1.9623 -1.4223 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4256 2.1447 -1.1546 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7162 0.8080 0.8921 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2518 1.7036 0.0945 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5548 -0.2932 -1.6982 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4033 -4.5911 -0.5559 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3003 -2.2662 -0.5503 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7267 -2.1190 0.4633 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1505 -2.2386 1.8926 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4547 -0.9813 2.5306 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5486 -0.8614 0.1646 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2402 -0.1318 1.5666 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5748 0.5577 0.5311 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9076 0.4424 0.3994 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3200 1.3180 -0.3839 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6336 -0.0363 1.6756 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7705 -1.0390 -0.3706 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5636 1.5994 0.6113 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7067 1.4051 -0.2621 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3615 0.7310 0.7664 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7829 -0.0364 -0.7760 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7730 -3.4949 -0.9686 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9799 1.8511 0.6480 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9633 1.1971 0.0243 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8158 -3.3625 -2.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5755 1.2372 -2.6411 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6437 3.5157 -0.8306 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4875 -0.1739 0.2032 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9413 1.1523 1.1965 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3723 -3.0014 0.3491 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6126 -3.0285 1.9019 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9473 -2.5888 2.5625 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3396 -0.3689 2.9776 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0856 -1.2833 3.3763 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6816 -1.4372 -0.9951 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1556 -0.5659 2.4692 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0990 -2.0546 -0.5905 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9919 2.5019 0.8352 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2423 2.7551 1.1975 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5936 -2.6592 -1.7337 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3474 -3.0029 -2.9663 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2779 -4.3355 -2.2340 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0865 0.3762 -2.5105 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5524 0.9049 -3.0067 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1339 1.9032 -3.3875 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2248 3.9699 -1.6377 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6910 4.0477 -0.7439 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2102 3.6061 0.1016 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5455 0.0258 0.3938 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2485 -1.1767 0.5712 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3094 -0.1173 -0.8754 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0221 0.0627 1.1129 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4622 1.4213 2.1445 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9552 1.5637 1.2054 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 24 1 0 0 0 0 4 29 1 0 0 0 0 5 21 2 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 35 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 8 30 1 0 0 0 0 9 10 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 12 1 0 0 0 0 10 33 1 0 0 0 0 10 34 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 36 1 0 0 0 0 17 21 1 0 0 0 0 17 37 1 0 0 0 0 18 23 1 0 0 0 0 18 38 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 39 1 0 0 0 0 25 40 1 0 0 0 0 25 41 1 0 0 0 0 25 42 1 0 0 0 0 26 43 1 0 0 0 0 26 44 1 0 0 0 0 26 45 1 0 0 0 0 27 46 1 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 28 49 1 0 0 0 0 28 50 1 0 0 0 0 28 51 1 0 0 0 0 29 52 1 0 0 0 0 29 53 1 0 0 0 0 29 54 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

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

4.2 InChl

InChI=1S/C22H25NO6/c1-12(24)23-16-8-6-13-10-19(27-3)21(28-4)22(29-5)20(13)14-7-9-18(26-2)17(25)11-15(14)16/h7,9-11,16H,6,8H2,1-5H3,(H,23,24)/t16-/m0/s1

4.3 InChlKey

IAKHMKGGTNLKSZ-INIZCTEOSA-N

4.4 Canonical SMILES

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

4.5 lsomeric SMILES

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

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 29 31 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 C -3.63457 -0.738072 0 0
M  V30 24 O 0.359604 -2.82091 0 0
M  V30 25 C 0.359604 -3.82091 0 0
M  V30 26 O 2.09165 -3.82091 0 0
M  V30 27 C 2.95768 -4.32091 0 0
M  V30 28 O 3.82371 -2.82091 0 0
M  V30 29 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 28
M  V30 14 1 11 12
M  V30 15 1 11 26
M  V30 16 2 12 13
M  V30 17 1 12 24
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 22 23
M  V30 29 1 24 25
M  V30 30 1 26 27
M  V30 31 1 28 29
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
百合	Bulb of Greenish Lily	Bulbus Lilii
百合花	Flos Lilii brownii	-
百合子	Semen Lilii brownii	-
白屈菜	Chelidonii Herba	-
白头翁	Root of Chinese Pulsatilla	Radix Pulsatillae
草贝母	Indian Iphigenia	Iphigenia indica
川百合	Bulb of Greenish Lily	Bulbus Lilii
光慈姑	Edible Tulip	Tulipa edulis
金针菜	Flos Hemerocalis citrinae	-
藜芦	Black Falsehellebore Equivalent plant: Veratrum gr	Veratrum nigrum

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7. 相关靶点

基因靶点	靶点位置	参考文献
AMH	19p13.3	23478658
CASP1	11q22.3	25362043
CASP1	11q22.3	27129183
CRP	1q23.2	23040570
CRP	1q23.2	24720919
CXCL1	4q13.3	25362043
HMGB1	13q12.3	21689407
Hsp84-3	-	21689407
HSPA1B	6p21.33	21689407
IL10	1q32.1	21689407

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8. 相关疾病

疾病名称	疾病类型	参考文献
Acute Coronary Syndrome	disease	23265346
Acute Coronary Syndrome	disease	29055633
Acute Coronary Syndrome	disease	27129183
Angina Pectoris	phenotype	31733140
Atrial Fibrillation	disease	25172965
Atrial Fibrillation	disease	22090167
Atrial Fibrillation	disease	24508207
Atrial Fibrillation	disease	23040570
Behcet Syndrome	disease	22632542
Cardiovascular Diseases	group	31733140

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