CAS号:512-04-9-薯蓣皂苷元 - Diosgenin-科华智慧

1. 主信息

英文名:	Diosgenin
中文名:	薯蓣皂苷元
CAS编号:	512-04-9
化学分子式：	C₂₇H₄₂O₃
化学分子量：	414.6 g/mol
SMILES：	CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)O)C)C)C)OC1
来源：	穿龙薯蓣白英薯蓣阔叶山麦冬南川木波罗
结构类型：	甾体皂苷及其苷元类
其它名称或标识：	Diosgenin

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%	50	点击购买	2-8℃	现货	-
科华智慧	5g	≥98%	384	点击购买	2-8℃	现货	-
科华智慧	25g	≥98%	960	点击购买	2-8℃	现货	-
科华智慧	100g	≥98%	2400	点击购买	2-8℃	现货	-
科华智慧	500g	≥98%	5440	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 77 0 1 0 0 0 0 0999 V2000 -3.3374 -0.8855 -0.3590 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8313 0.2568 1.1174 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1326 -0.6562 0.2426 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4649 0.9180 -0.0741 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1513 -0.4481 0.3085 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8799 0.7686 0.5599 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5709 -0.6501 -0.2285 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1871 -0.7418 0.4683 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4910 0.4868 0.3061 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9413 -1.4373 -0.0821 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4043 2.0036 0.5786 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0879 1.4297 -0.1135 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8723 1.9013 0.1269 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9635 0.3492 -0.2532 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1364 0.2985 -0.1377 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5194 1.1516 -1.6049 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1245 -2.0188 0.1957 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4406 -1.1082 -0.1787 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9017 1.2383 0.6168 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5199 2.7091 0.5932 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1341 0.4676 -1.2892 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6062 -2.1404 0.0357 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0498 0.8056 -1.7296 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9210 -1.3588 -0.3504 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3925 1.0045 0.3767 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2141 -0.6113 -1.2512 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7576 -0.4651 0.5597 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.8638 -0.6654 0.1337 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.7857 -0.8004 1.2088 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8766 -1.8018 0.2233 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2277 -0.4928 1.4088 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8301 1.0372 1.6241 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5544 -0.6281 -1.3235 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4278 -1.1371 1.4637 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5495 0.3349 1.3965 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0022 -1.5996 -1.1631 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7986 -2.4154 0.3884 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3695 1.9111 1.6719 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0148 3.0008 0.3408 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8601 1.6926 -1.1492 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9329 2.2191 -0.9178 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4525 2.6324 0.7013 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4539 1.0442 -2.0902 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1967 0.4546 -2.1087 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8595 2.1692 -1.8291 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6412 -2.8007 -0.4025 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8810 -2.2268 1.2450 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7000 1.0528 1.6807 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6898 2.3002 0.4438 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7249 3.4604 0.5390 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4134 3.1318 0.1238 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7421 2.5379 1.6516 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6208 0.4193 -2.2567 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6246 1.4459 -1.2158 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0067 -3.1493 0.0996 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0386 0.6247 -2.1642 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3271 0.2787 -2.3610 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8659 1.8798 -1.8325 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1800 -2.4066 -0.1497 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1998 -1.1972 -1.3994 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6791 1.3472 -0.6252 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9813 1.6163 1.0713 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9697 -0.4029 -2.0176 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7695 -1.5837 -1.4981 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6165 -0.7569 1.6070 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3900 0.2853 0.2931 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2394 -0.7423 2.2040 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2687 -1.7654 1.1462 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3605 -1.8137 1.2056 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6584 -1.6856 -0.5345 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3983 -2.7751 0.0698 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2700 -0.3841 -0.6809 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 15 1 0 0 0 0 2 15 1 0 0 0 0 2 29 1 0 0 0 0 3 27 1 0 0 0 0 3 72 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 11 1 0 0 0 0 4 16 1 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 5 31 1 0 0 0 0 6 8 1 0 0 0 0 6 12 1 0 0 0 0 6 32 1 0 0 0 0 7 9 1 0 0 0 0 7 17 1 0 0 0 0 7 33 1 0 0 0 0 8 10 1 0 0 0 0 8 34 1 0 0 0 0 9 13 1 0 0 0 0 9 14 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 13 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 15 1 0 0 0 0 12 20 1 0 0 0 0 12 40 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 18 1 0 0 0 0 14 19 1 0 0 0 0 14 23 1 0 0 0 0 15 21 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 22 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 18 22 2 0 0 0 0 18 24 1 0 0 0 0 19 25 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 21 26 1 0 0 0 0 21 53 1 0 0 0 0 21 54 1 0 0 0 0 22 55 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 23 58 1 0 0 0 0 24 27 1 0 0 0 0 24 59 1 0 0 0 0 24 60 1 0 0 0 0 25 27 1 0 0 0 0 25 61 1 0 0 0 0 25 62 1 0 0 0 0 26 28 1 0 0 0 0 26 63 1 0 0 0 0 26 64 1 0 0 0 0 27 65 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 28 66 1 0 0 0 0 29 67 1 0 0 0 0 29 68 1 0 0 0 0 30 69 1 0 0 0 0 30 70 1 0 0 0 0 30 71 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

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

4.2 InChl

InChI=1S/C27H42O3/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h5,16-17,19-24,28H,6-15H2,1-4H3/t16-,17+,19+,20-,21+,22+,23+,24+,25+,26+,27-/m1/s1

4.3 InChlKey

WQLVFSAGQJTQCK-VKROHFNGSA-N

4.4 Canonical SMILES

CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)O)C)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(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O)C)C)C)OC1

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 30 35 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 9.25186e-16 -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 C -4.677 -3.29185 0 0
M  V30 15 C -5.51567 -2.80699 0 0
M  V30 16 C -5.51508 -1.83764 0 0
M  V30 17 C -6.35425 -1.35248 0 0
M  V30 18 C -7.19401 -1.83668 0 0
M  V30 19 C -7.1946 -2.80603 0 0
M  V30 20 C -6.35543 -3.29119 0 0
M  V30 21 C -6.35572 -4.26003 0 0
M  V30 22 C -7.19518 -4.74371 0 0
M  V30 23 C -8.03436 -4.25856 0 0
M  V30 24 C -8.03406 -3.28972 0 0
M  V30 25 O -8.9006 -4.75817 0 0
M  V30 26 C -5.48969 -3.7917 0 0
M  V30 27 C -2.97093 -2.33882 0 0
M  V30 28 C -1.76554 -2.6087 0 0
M  V30 29 O -1.00452 8.48087e-16 0 0
M  V30 30 C -0 -0 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 30
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 29
M  V30 9 1 6 7
M  V30 10 1 6 28
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 16
M  V30 17 1 11 12
M  V30 18 1 12 13
M  V30 19 1 12 27
M  V30 20 1 13 14
M  V30 21 1 14 15
M  V30 22 1 15 20
M  V30 23 1 15 16
M  V30 24 1 16 17
M  V30 25 1 17 18
M  V30 26 2 18 19
M  V30 27 1 19 24
M  V30 28 1 19 20
M  V30 29 1 20 21
M  V30 30 1 20 26
M  V30 31 1 21 22
M  V30 32 1 22 23
M  V30 33 1 23 24
M  V30 34 1 23 25
M  V30 35 1 29 30
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