CAS号:6875-60-1-蒺藜苷元 - (25R)-Spirost-4-ene-3,12-dione-科华智慧

1. 主信息

英文名:	(25R)-Spirost-4-ene-3,12-dione
中文名:	蒺藜苷元
CAS编号:	6875-60-1
化学分子式：	C₂₇H₃₈O₄
化学分子量：	426.6 g/mol
SMILES：	CC1CCC2(C(C3C(O2)CC4C3(C(=O)CC5C4CCC6=CC(=O)CCC56C)C)C)OC1
来源：	-
结构类型：	甾体类
其它名称或标识：	-

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	5mg	HPLC≥98%	1600	点击购买	2-8℃	现货	-

回顶

3. 结构

3.1 二维结构

3.2 三维结构

-1 -2 -3 69 74 0 1 0 0 0 0 0999 V2000 -3.3488 -1.0376 -0.3179 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7153 0.2788 1.1388 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0230 2.8369 1.0002 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7174 -0.8766 1.2555 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4476 0.8561 -0.3065 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1850 -0.5026 0.0782 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8517 0.7128 0.3474 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5879 -0.7027 -0.5039 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1271 -0.8058 0.3762 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9206 -1.4968 -0.2540 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5234 0.3878 0.1094 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0857 1.2806 -0.3648 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1325 0.1675 -0.1677 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0172 0.2575 -0.3777 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4589 1.9089 0.3210 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9413 1.8161 -0.0354 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1367 -2.0998 -0.1877 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5002 1.1303 -1.8222 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4856 -1.1936 -0.2117 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5543 -2.2690 -0.7194 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2258 0.2060 -1.2412 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4799 2.6566 0.1558 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8973 1.2039 0.4893 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1761 0.6476 -1.8649 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2929 -0.8555 -0.9832 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3863 0.9138 0.3871 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6651 -1.5443 0.3277 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8209 -0.7417 0.4492 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.6536 -0.7547 1.4362 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6640 -0.5265 0.7269 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8169 -1.8539 0.7593 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3031 -0.5317 1.1758 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8147 1.0668 1.3869 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5532 -0.6018 -1.5934 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2525 -1.1433 1.4134 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0481 -1.6488 -1.3307 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7526 -2.4785 0.1999 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5328 0.1880 1.1940 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9072 1.3685 -1.4399 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0542 2.1974 -1.0540 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4754 2.5025 0.6310 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4991 -2.8673 -0.6417 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1247 -2.2755 0.8958 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4872 1.1276 -2.2927 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1071 0.3936 -2.3574 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9142 2.1264 -2.0194 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5404 -2.2378 -1.8160 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9138 -3.2687 -0.4461 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7976 0.0415 -2.2369 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7139 1.1880 -1.2417 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6866 3.3831 -0.0490 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3926 3.0126 -0.3316 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6540 2.6511 1.2367 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6058 1.1088 1.5449 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7265 2.2518 0.2143 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1831 0.4212 -2.2348 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4741 0.1123 -2.5117 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0143 1.7192 -2.0212 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1128 -0.7354 -1.7010 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8663 -1.8526 -1.1505 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9252 1.5490 1.0988 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7742 1.1205 -0.6152 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9576 -2.5830 0.4401 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3358 0.2241 0.5397 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0203 -0.5769 2.4528 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1394 -1.7233 1.4438 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2144 -1.7470 1.7740 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6615 -1.8238 0.0630 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3489 -2.8411 0.6814 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 13 1 0 0 0 0 2 13 1 0 0 0 0 2 29 1 0 0 0 0 3 15 2 0 0 0 0 4 30 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 15 1 0 0 0 0 5 18 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 6 32 1 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 7 33 1 0 0 0 0 8 11 1 0 0 0 0 8 17 1 0 0 0 0 8 34 1 0 0 0 0 9 10 1 0 0 0 0 9 35 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 14 1 0 0 0 0 11 16 1 0 0 0 0 11 38 1 0 0 0 0 12 13 1 0 0 0 0 12 22 1 0 0 0 0 12 39 1 0 0 0 0 13 21 1 0 0 0 0 14 19 1 0 0 0 0 14 23 1 0 0 0 0 14 24 1 0 0 0 0 15 16 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 20 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 19 20 1 0 0 0 0 19 27 2 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 25 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 23 26 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 24 56 1 0 0 0 0 24 57 1 0 0 0 0 24 58 1 0 0 0 0 25 28 1 0 0 0 0 25 59 1 0 0 0 0 25 60 1 0 0 0 0 26 30 1 0 0 0 0 26 61 1 0 0 0 0 26 62 1 0 0 0 0 27 30 1 0 0 0 0 27 63 1 0 0 0 0 28 29 1 0 0 0 0 28 31 1 0 0 0 0 28 64 1 0 0 0 0 29 65 1 0 0 0 0 29 66 1 0 0 0 0 31 67 1 0 0 0 0 31 68 1 0 0 0 0 31 69 1 0 0 0 0

回顶

4. 国际命名与标识

4.1 IUPAC Name

(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-ene-6,2'-oxane]-10,16-dione

4.2 InChl

InChI=1S/C27H38O4/c1-15-7-10-27(30-14-15)16(2)24-22(31-27)12-21-19-6-5-17-11-18(28)8-9-25(17,3)20(19)13-23(29)26(21,24)4/h11,15-16,19-22,24H,5-10,12-14H2,1-4H3/t15-,16+,19-,20+,21+,22+,24+,25+,26-,27-/m1/s1

4.3 InChlKey

ZVWYBBDTSJOAHD-HGMFYQPQSA-N

4.4 Canonical SMILES

CC1CCC2(C(C3C(O2)CC4C3(C(=O)CC5C4CCC6=CC(=O)CCC56C)C)C)OC1

4.5 lsomeric SMILES

C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(C(=O)C[C@H]5[C@H]4CCC6=CC(=O)CC[C@]56C)C)C)OC1

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 31 36 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 1.50679 -0.869943 0 0
M  V30 2 C 0.502262 -0.869943 0 0
M  V30 3 C 0 -1.73989 0 0
M  V30 4 C -1.00452 -1.73989 0 0
M  V30 5 C -1.50679 -0.869943 0 0
M  V30 6 C -2.07596 -1.65334 0 0
M  V30 7 C -2.9969 -1.35411 0 0
M  V30 8 C -2.9969 -0.385777 0 0
M  V30 9 O -2.07596 -0.0865451 0 0
M  V30 10 C -3.83556 0.0990844 0 0
M  V30 11 C -4.67532 -1.35344 0 0
M  V30 12 C -3.83666 -1.83831 0 0
M  V30 13 C -3.83724 -2.80766 0 0
M  V30 14 O -2.97151 -3.30817 0 0
M  V30 15 C -4.677 -3.29185 0 0
M  V30 16 C -5.51567 -2.80699 0 0
M  V30 17 C -5.51508 -1.83764 0 0
M  V30 18 C -6.35425 -1.35248 0 0
M  V30 19 C -7.19401 -1.83668 0 0
M  V30 20 C -7.1946 -2.80603 0 0
M  V30 21 C -8.03406 -3.28972 0 0
M  V30 22 C -8.03436 -4.25856 0 0
M  V30 23 O -8.9006 -4.75817 0 0
M  V30 24 C -7.19518 -4.74371 0 0
M  V30 25 C -6.35572 -4.26003 0 0
M  V30 26 C -6.35543 -3.29119 0 0
M  V30 27 C -5.48969 -3.7917 0 0
M  V30 28 C -2.97093 -2.33882 0 0
M  V30 29 C -1.76554 -2.6087 0 0
M  V30 30 O -1.00452 1.77327e-15 0 0
M  V30 31 C -0 -0 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 31
M  V30 3 1 2 3
M  V30 4 1 3 4
M  V30 5 1 4 5
M  V30 6 1 5 9
M  V30 7 1 5 6
M  V30 8 1 5 30
M  V30 9 1 6 7
M  V30 10 1 6 29
M  V30 11 1 7 12
M  V30 12 1 7 8
M  V30 13 1 8 9
M  V30 14 1 8 10
M  V30 15 1 10 11
M  V30 16 1 11 17
M  V30 17 1 11 12
M  V30 18 1 12 13
M  V30 19 1 12 28
M  V30 20 2 13 14
M  V30 21 1 13 15
M  V30 22 1 15 16
M  V30 23 1 16 26
M  V30 24 1 16 17
M  V30 25 1 17 18
M  V30 26 1 18 19
M  V30 27 1 19 20
M  V30 28 1 20 26
M  V30 29 2 20 21
M  V30 30 1 21 22
M  V30 31 2 22 23
M  V30 32 1 22 24
M  V30 33 1 24 25
M  V30 34 1 25 26
M  V30 35 1 26 27
M  V30 36 1 30 31
M  V30 END BOND
M  V30 END CTAB
M  END

回顶

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

回顶

6. 相关药材

中文名称

英文名称

拉丁文名称

回顶

7. 相关靶点

基因靶点

靶点位置

参考文献

回顶

8. 相关疾病

疾病名称

疾病类型