CAS号:53-43-0-脱氢表雄甾酮(DHEA)

1. 主信息

英文名:	Prasterone
中文名:	脱氢表雄甾酮(DHEA)
CAS编号:	53-43-0
化学分子式：	C₁₉H₂₈O₂
化学分子量：	288.4 g/mol
SMILES：	CC12CCC3C(C1CCC2=O)CC=C4C3(CCC(C4)O)C
来源：	-
结构类型：	-
其它名称或标识：	5 Androsten 3 beta hydroxy 17 one 5 Androsten 3 ol 17 one 5-Androsten-3-beta-hydroxy-17-one 5-Androsten-3-ol-17-one Androstenolone

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 49 52 0 1 0 0 0 0 0999 V2000 5.0456 1.0387 -0.6602 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8779 -0.0883 -0.2858 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1476 0.4493 -0.2872 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6423 -0.7776 0.2602 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0784 -0.7229 -0.2660 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8037 0.5675 0.1592 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6316 0.4701 0.2571 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6160 1.7924 -0.1066 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0973 1.7357 -0.5206 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0550 -1.8383 0.0904 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0485 -2.0818 -0.1630 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2596 -0.9288 0.1789 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4606 1.4525 -0.6230 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1893 0.2195 -0.3547 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3969 -1.2849 -0.4117 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5366 -2.0444 -0.0222 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9394 0.7926 1.6760 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6843 0.9351 1.7322 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7602 -1.0207 0.3328 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9702 1.3785 -0.3990 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4868 -0.0443 -0.5868 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2108 0.3002 -1.3778 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6565 -0.7470 1.3557 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0088 -0.7343 -1.3680 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5695 2.1202 0.9360 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1289 2.5768 -0.6968 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1666 1.6416 -1.6122 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5873 2.6843 -0.2692 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8111 -2.7853 -0.4011 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0835 -2.0208 1.1702 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3417 -2.9066 0.4456 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1845 -2.3214 -1.2080 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2683 1.2456 -1.6847 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1390 2.4861 -0.4475 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5794 -1.5770 -1.4498 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2246 -1.5917 0.2312 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0410 -3.0054 -0.0889 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9738 0.8549 2.1846 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5163 0.0004 2.1655 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4742 1.7297 1.8731 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6908 0.8591 2.1570 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0269 0.3366 2.3712 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3903 1.9844 1.8367 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1237 -2.0366 0.1298 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0360 -0.8273 1.3772 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2323 1.7476 0.6002 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4832 2.0491 -1.0994 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3616 -0.3443 -1.6344 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1817 -1.0003 -0.4328 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 2 0 0 0 0 2 21 1 0 0 0 0 2 49 1 0 0 0 0 3 4 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 22 1 0 0 0 0 4 5 1 0 0 0 0 4 11 1 0 0 0 0 4 23 1 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 5 24 1 0 0 0 0 6 9 1 0 0 0 0 6 14 1 0 0 0 0 6 17 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 7 18 1 0 0 0 0 8 9 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 15 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 16 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 16 2 0 0 0 0 12 19 1 0 0 0 0 13 20 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 15 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 19 21 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 20 21 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 21 48 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(3S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one

4.2 InChl

InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-16,20H,4-11H2,1-2H3/t13-,14-,15-,16-,18-,19-/m0/s1

4.3 InChlKey

FMGSKLZLMKYGDP-USOAJAOKSA-N

4.4 Canonical SMILES

CC12CCC3C(C1CCC2=O)CC=C4C3(CCC(C4)O)C

4.5 lsomeric SMILES

C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CC=C4[C@@]3(CC[C@@H](C4)O)C

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 21 24 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 3.34337 -3.89333 0 0
M  V30 2 C 3.34308 -2.89333 0 0
M  V30 3 C 2.50751 -3.37604 0 0
M  V30 4 C 1.67166 -2.89381 0 0
M  V30 5 C 1.67139 -1.92943 0 0
M  V30 6 C 2.50696 -1.44672 0 0
M  V30 7 C 3.34281 -1.92896 0 0
M  V30 8 C 5.01306 -1.92848 0 0
M  V30 9 C 5.01333 -2.89285 0 0
M  V30 10 C 4.17893 -3.37557 0 0
M  V30 11 O 4.17922 -4.37557 0 0
M  V30 12 C 2.50668 -0.481762 0 0
M  V30 13 C 1.67084 0.000477141 0 0
M  V30 14 C 0.835263 -0.482239 0 0
M  V30 15 C 0.835539 -1.4472 0 0
M  V30 16 C 0.000551125 -1.92991 0 0
M  V30 17 C -0.834712 -1.44767 0 0
M  V30 18 C -0.834988 -0.482716 0 0
M  V30 19 C -0 -0 0 0
M  V30 20 O -1.70123 0.0169126 0 0
M  V30 21 C 0.835824 -2.4472 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 7
M  V30 3 1 2 10
M  V30 4 1 2 3
M  V30 5 1 3 4
M  V30 6 1 4 5
M  V30 7 1 5 15
M  V30 8 1 5 6
M  V30 9 1 6 7
M  V30 10 1 6 12
M  V30 11 1 7 8
M  V30 12 1 8 9
M  V30 13 1 9 10
M  V30 14 2 10 11
M  V30 15 1 12 13
M  V30 16 2 13 14
M  V30 17 1 14 19
M  V30 18 1 14 15
M  V30 19 1 15 16
M  V30 20 1 15 21
M  V30 21 1 16 17
M  V30 22 1 17 18
M  V30 23 1 18 19
M  V30 24 1 18 20
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
麝香	Abelmusk	Moschus moschiferus, Moschus berezovskii, Moschus

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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