CAS号:50-28-2-雌二醇 - Estradiol-科华智慧

1. 主信息

英文名:	Estradiol
中文名:	雌二醇
CAS编号:	50-28-2
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：	-
其它名称或标识：	17 beta Estradiol 17 beta Oestradiol 17 beta-Estradiol 17 beta-Oestradiol Aerodiol

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	100mg	HPLC≥98%	160	点击购买	2-8℃	现货	-
科华智慧	1g	BR，98%	64	点击购买	2-8℃	现货	-
科华智慧	5g	BR，98%	160	点击购买	2-8℃	现货	-
科华智慧	25g	BR，98%	544	点击购买	2-8℃	现货	-
科华智慧	100g	BR，98%	1560	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 5.0614 1.1501 0.2674 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8575 0.1485 0.4388 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6642 0.5840 0.1481 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9839 -0.6954 -0.3789 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5151 -0.7803 0.0353 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2462 0.4358 -0.5745 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0948 0.3353 -0.3668 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9554 1.7926 -0.4751 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9440 -1.8059 0.0383 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4403 1.7758 -0.1954 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3365 -1.1612 -0.0876 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1545 -2.0728 -0.4353 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6653 0.7312 1.6914 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7395 0.3642 -0.2672 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5687 -2.1589 0.1309 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3535 -0.8743 0.0218 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5552 1.5065 -0.3511 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7366 -0.9297 0.2693 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9294 1.4358 -0.1121 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5198 0.2188 0.2029 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0040 -0.6750 -1.4816 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4403 -0.7504 1.1300 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1782 0.3544 -1.6706 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1534 0.5204 -1.4469 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1053 1.7938 -1.5627 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3881 2.7297 -0.1046 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8553 -2.6878 -0.6042 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7631 -2.1275 1.0699 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2521 2.0029 0.8608 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0007 2.6014 -0.7671 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9234 -1.3215 0.8238 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9008 -1.6102 -0.9125 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4101 -2.9540 -0.1110 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1885 -2.1013 -1.5321 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1676 1.6589 1.9896 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6577 0.7696 2.1135 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1880 -0.0912 2.1900 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5119 -2.4285 1.1934 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1033 -2.9658 -0.3847 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9356 0.8680 -0.0516 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1405 2.4755 -0.6118 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2044 -1.8813 0.5136 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5261 2.3416 -0.1803 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2408 1.0380 0.3488 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,17S)-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-ZBRFXRBCSA-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
白饭豆	Kidney Bean	Phaseolus vulgaris
毒扁豆	Deadly Calabarbean	Physostigma venenosum
酒	Ethanol	Vinum
苦杏仁	bitter Apricot seed	Semen armeniacae amarum
鹿鞭	Penis Cervi	Penis Cervi
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