CAS号:57-91-0-17α-雌二醇 - 17α-Estradiol-科华智慧

1. 主信息

英文名:	17α-Estradiol
中文名:	17α-雌二醇
CAS编号:	57-91-0
化学分子式：	C₁₈H₂₄O₂
化学分子量：	272.4 g/mol
SMILES：	CC12CCC3C(C1CCC2O)CCC4=C3C=CC(=C4)O
来源：	-
结构类型：	其他酚类化合物
其它名称或标识：	alfatradiol

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≥99%	288	点击购买	2-8℃	现货	-
科华智慧	250mg	98%	384	点击购买	2-8℃	现货	-
科华智慧	1g	98%	960	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 44 47 0 1 0 0 0 0 0999 V2000 4.4031 0.7948 -1.3436 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8416 0.0332 0.2703 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6786 0.6466 0.4091 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0486 -0.6053 -0.2378 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5622 -0.7443 0.0984 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1982 0.4964 -0.4590 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1583 0.4476 0.0157 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9656 1.8783 -0.1678 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9985 -1.7308 0.1568 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4408 1.8167 0.0467 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3903 -1.0700 0.1685 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0578 -2.0128 -0.4915 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5949 0.6792 1.9569 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7019 0.3754 -0.2273 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4935 -2.1654 0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3010 -0.8917 -0.0544 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5380 1.5053 -0.2688 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6924 -0.9904 0.1238 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9196 1.3922 -0.0995 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4968 0.1451 0.1016 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1085 -0.5181 -1.3337 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4373 -0.7927 1.1880 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0789 0.4950 -1.5536 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8493 1.0304 0.6323 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1521 1.9574 -1.2462 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3629 2.7965 0.2813 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9633 -2.5623 -0.5546 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7574 -2.1343 1.1466 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2021 1.9649 1.1065 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0093 2.6734 -0.4839 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8813 -1.2899 1.1233 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0202 -1.4739 -0.6316 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5104 -2.9044 -0.2040 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0424 -1.9643 -1.5880 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1031 1.5711 2.3424 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5675 0.7113 2.3281 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0738 -0.1868 2.4241 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4781 -2.5076 1.0447 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9865 -2.9444 -0.5924 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9660 0.1518 -1.9251 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1333 2.4980 -0.4414 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1431 -1.9688 0.2789 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5382 2.2851 -0.1304 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0673 -0.9045 0.3959 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 40 1 0 0 0 0 2 20 1 0 0 0 0 2 44 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 13 1 0 0 0 0 4 5 1 0 0 0 0 4 9 1 0 0 0 0 4 21 1 0 0 0 0 5 6 1 0 0 0 0 5 12 1 0 0 0 0 5 22 1 0 0 0 0 6 10 1 0 0 0 0 6 14 1 0 0 0 0 6 23 1 0 0 0 0 7 11 1 0 0 0 0 7 24 1 0 0 0 0 8 10 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 11 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 15 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 15 16 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 18 1 0 0 0 0 17 19 2 0 0 0 0 17 41 1 0 0 0 0 18 20 2 0 0 0 0 18 42 1 0 0 0 0 19 20 1 0 0 0 0 19 43 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(8R,9S,13S,14S,17R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol

4.2 InChl

InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17-,18+/m1/s1

4.3 InChlKey

VOXZDWNPVJITMN-SFFUCWETSA-N

4.4 Canonical SMILES

CC12CCC3C(C1CCC2O)CCC4=C3C=CC(=C4)O

4.5 lsomeric SMILES

C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@H]2O)CCC4=C3C=CC(=C4)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 20 23 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 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 1 10 11
M  V30 15 1 12 13
M  V30 16 1 13 14
M  V30 17 1 14 19
M  V30 18 2 14 15
M  V30 19 1 15 16
M  V30 20 2 16 17
M  V30 21 1 17 18
M  V30 22 2 18 19
M  V30 23 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
海龟	Chelonia mydas (Linnaeus)	-
鹿茸	Hairy Antler	Cervus nippon , Cervus elaphus
麝香	Abelmusk	Moschus moschiferus, Moschus berezovskii, Moschus
紫河车	Human Placenta	Homo sapiens

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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