CAS号:602-41-5-硫秋水仙苷 - Thiocolchicoside-科华智慧

1. 主信息

英文名:	Thiocolchicoside
中文名:	硫秋水仙苷
CAS编号:	602-41-5
化学分子式：	C₂₇H₃₃NO₁₀S
化学分子量：	563.6 g/mol
SMILES：	CC(=O)NC1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)SC)OC)OC)OC4C(C(C(C(O4)CO)O)O)O
来源：	-
结构类型：	-
其它名称或标识：	2,14-di-(demethoxy)-2-glucosidoxy-14- methylthiocolchicine Coltramyl Miorel Myoplège thiocolchicoside

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%	192	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 72 75 0 1 0 0 0 0 0999 V2000 7.5940 -0.6348 0.9008 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.0272 0.3469 1.2182 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7575 -1.5545 0.7530 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1967 -1.0753 -0.9723 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0678 1.7293 -0.2843 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4903 -2.1576 -1.4013 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8728 2.8972 2.2323 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6290 -2.6157 -0.7927 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0365 -3.2176 -0.6309 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2773 0.1027 -1.7158 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8911 3.8988 -2.1940 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2887 1.7339 -1.4379 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9750 -0.3634 -0.7695 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.2287 0.7227 0.2760 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8905 -1.3358 -0.3052 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.9122 1.3571 0.7306 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6589 -0.5906 0.2093 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1787 2.0688 -0.3451 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4044 2.5262 0.9118 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9386 1.4552 1.9069 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4175 0.2028 1.2534 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1289 2.3617 1.8578 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3011 -0.6477 0.5568 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1966 0.9404 -0.1728 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7478 -0.3000 0.4788 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4275 -1.2657 0.6846 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9449 -0.1173 1.3122 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8025 -1.7951 -0.0788 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5564 -2.1017 -0.0106 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4178 1.1198 -0.7111 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5533 -1.1551 1.1391 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5662 0.1810 -0.7168 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9765 -1.0691 1.3545 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7231 2.6843 -2.2668 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8958 -0.5327 0.5432 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7889 -2.3224 -2.1775 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1392 2.0644 -3.3334 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0658 -4.4202 0.1339 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7876 0.8788 1.8636 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7154 0.0795 -1.7382 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7616 0.2924 1.1327 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2824 -2.0080 0.4673 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4190 1.8809 -0.0998 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1684 -0.0636 -0.6226 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7133 2.9702 -0.6785 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5264 3.1068 0.5977 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0369 3.2284 1.4720 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1728 1.8918 2.5607 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7628 1.1875 2.5812 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7814 3.1823 1.5447 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5586 1.8728 2.7385 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6160 0.5346 1.8639 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4450 -1.4959 -0.1314 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5981 2.1271 -1.0372 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1334 -1.5797 -2.0973 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0639 0.7582 -1.6084 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6231 2.0326 -1.2684 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1182 -2.0183 1.6453 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0335 3.5296 2.9533 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3039 -1.5819 2.2588 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4438 -3.0817 -2.6137 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2539 -1.3421 -2.3175 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8251 -2.3555 -2.6954 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4884 1.5069 -4.0342 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6755 2.8477 -3.8761 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8698 1.3879 -2.8802 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4656 -5.2180 -0.4979 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7169 -4.3060 1.0063 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0566 -4.6993 0.4527 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5204 1.7539 1.2645 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1605 0.8500 2.7591 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8310 0.9778 2.1749 H 0 0 0 0 0 0 0 0 0 0 0 0 1 35 1 0 0 0 0 1 39 1 0 0 0 0 2 16 1 0 0 0 0 2 17 1 0 0 0 0 3 17 1 0 0 0 0 3 26 1 0 0 0 0 4 13 1 0 0 0 0 4 53 1 0 0 0 0 5 14 1 0 0 0 0 5 54 1 0 0 0 0 6 15 1 0 0 0 0 6 55 1 0 0 0 0 7 22 1 0 0 0 0 7 59 1 0 0 0 0 8 28 1 0 0 0 0 8 36 1 0 0 0 0 9 29 1 0 0 0 0 9 38 1 0 0 0 0 10 32 2 0 0 0 0 11 34 2 0 0 0 0 12 18 1 0 0 0 0 12 34 1 0 0 0 0 12 56 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 40 1 0 0 0 0 14 16 1 0 0 0 0 14 41 1 0 0 0 0 15 17 1 0 0 0 0 15 42 1 0 0 0 0 16 22 1 0 0 0 0 16 43 1 0 0 0 0 17 44 1 0 0 0 0 18 19 1 0 0 0 0 18 24 1 0 0 0 0 18 45 1 0 0 0 0 19 20 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 20 21 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 21 23 1 0 0 0 0 21 27 2 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 23 25 1 0 0 0 0 23 28 2 0 0 0 0 24 25 1 0 0 0 0 24 30 2 0 0 0 0 25 31 2 0 0 0 0 26 27 1 0 0 0 0 26 29 2 0 0 0 0 27 52 1 0 0 0 0 28 29 1 0 0 0 0 30 32 1 0 0 0 0 30 57 1 0 0 0 0 31 33 1 0 0 0 0 31 58 1 0 0 0 0 32 35 1 0 0 0 0 33 35 2 0 0 0 0 33 60 1 0 0 0 0 34 37 1 0 0 0 0 36 61 1 0 0 0 0 36 62 1 0 0 0 0 36 63 1 0 0 0 0 37 64 1 0 0 0 0 37 65 1 0 0 0 0 37 66 1 0 0 0 0 38 67 1 0 0 0 0 38 68 1 0 0 0 0 38 69 1 0 0 0 0 39 70 1 0 0 0 0 39 71 1 0 0 0 0 39 72 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-dimethoxy-10-methylsulfanyl-9-oxo-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide

4.2 InChl

InChI=1S/C27H33NO10S/c1-12(30)28-16-7-5-13-9-18(37-27-24(34)23(33)22(32)19(11-29)38-27)25(35-2)26(36-3)21(13)14-6-8-20(39-4)17(31)10-15(14)16/h6,8-10,16,19,22-24,27,29,32-34H,5,7,11H2,1-4H3,(H,28,30)/t16-,19+,22+,23-,24+,27+/m0/s1

4.3 InChlKey

LEQAKWQJCITZNK-AXHKHJLKSA-N

4.4 Canonical SMILES

CC(=O)NC1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)SC)OC)OC)OC4C(C(C(C(O4)CO)O)O)O

4.5 lsomeric SMILES

CC(=O)N[C@H]1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)SC)OC)OC)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 39 42 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -6.65474 2.23205 0 0
M  V30 2 C -7.15474 1.36603 0 0
M  V30 3 O -8.15474 1.36603 0 0
M  V30 4 N -6.65474 0.5 0 0
M  V30 5 C -5.65474 0.5 0 0
M  V30 6 C -5.22086 1.40097 0 0
M  V30 7 C -4.24593 1.62349 0 0
M  V30 8 C -3.4641 1 0 0
M  V30 9 C -2.59808 1.5 0 0
M  V30 10 C -1.73205 1 0 0
M  V30 11 C -1.73205 2.13718e-15 0 0
M  V30 12 C -2.59808 -0.5 0 0
M  V30 13 C -3.4641 3.05311e-15 0 0
M  V30 14 C -4.24593 -0.62349 0 0
M  V30 15 C -3.81205 -1.52446 0 0
M  V30 16 C -4.24593 -2.42543 0 0
M  V30 17 C -5.22086 -2.64795 0 0
M  V30 18 C -6.00269 -2.02446 0 0
M  V30 19 O -6.90366 -2.45834 0 0
M  V30 20 C -6.00269 -1.02446 0 0
M  V30 21 C -5.22086 -0.400969 0 0
M  V30 22 S -5.44338 -3.62288 0 0
M  V30 23 C -6.39895 -3.91763 0 0
M  V30 24 O -2.59808 -1.5 0 0
M  V30 25 C -3.4641 -2 0 0
M  V30 26 O -0.866025 -0.5 0 0
M  V30 27 C -0.866025 -1.5 0 0
M  V30 28 O -0.866025 1.5 0 0
M  V30 29 C 9.13407e-16 1 0 0
M  V30 30 C 0.866025 1.5 0 0
M  V30 31 C 1.73205 1 0 0
M  V30 32 C 1.73205 -5.82867e-16 0 0
M  V30 33 C 0.866025 -0.5 0 0
M  V30 34 O 0 -0 0 0
M  V30 35 C 0.866025 -1.5 0 0
M  V30 36 O 1.73205 -2 0 0
M  V30 37 O 2.59808 -0.5 0 0
M  V30 38 O 2.59808 1.5 0 0
M  V30 39 O 0.866025 2.5 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 32 1 29 34
M  V30 33 1 29 30
M  V30 34 1 30 31
M  V30 35 1 30 39
M  V30 36 1 31 32
M  V30 37 1 31 38
M  V30 38 1 32 33
M  V30 39 1 32 37
M  V30 40 1 33 34
M  V30 41 1 33 35
M  V30 42 1 35 36
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

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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