CAS号:53-16-7-雌酚酮 - Estrone-科华智慧

1. 主信息

英文名:	Estrone
中文名:	雌酚酮
CAS编号:	53-16-7
化学分子式：	C₁₈H₂₂O₂
化学分子量：	270.4 g/mol
SMILES：	CC12CCC3C(C1CCC2=O)CCC4=C3C=CC(=C4)O
来源：	-
结构类型：	其他甾体化合物
其它名称或标识：	Estrone Estrone, (+-)-Isomer Estrone, (8 alpha)-Isomer Estrone, (9 beta)-Isomer Estrovarin

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%	96	点击购买	2-8℃	现货	-
科华智慧	1ml	1000μg/ml in methanol	208	点击购买	2-8℃	现货	-
科华智慧	1g	98%	40	点击购买	2-8℃	现货	-
科华智慧	5g	98%	128	点击购买	2-8℃	现货	-
科华智慧	25g	98%	432	点击购买	2-8℃	现货	-
科华智慧	100g	98%	1440	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 42 45 0 1 0 0 0 0 0999 V2000 -4.9401 -1.1744 -0.2620 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8571 -0.1348 0.3533 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9998 0.6758 -0.3013 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6433 -0.5947 0.2927 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5246 0.7795 0.0820 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2261 -0.4418 -0.5345 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9753 -1.8030 -0.3543 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9678 1.7930 0.0707 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4498 -1.7829 -0.1358 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1301 2.0683 -0.4172 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0819 -0.3164 -0.1039 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3372 1.1746 -0.2489 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6263 -0.7077 1.8287 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7253 -0.3650 -0.2600 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5584 2.1624 0.1119 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3432 0.8780 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5405 -1.5076 -0.3458 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7314 0.9386 0.2152 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9195 -1.4320 -0.1378 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5147 -0.2099 0.1471 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0379 0.6094 -1.4026 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4260 0.7606 1.1750 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1354 -0.3677 -1.6295 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1837 -1.8168 -1.4323 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3919 -2.7366 0.0430 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8045 2.7041 -0.5132 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8924 2.0584 1.1307 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2251 -2.0095 0.9137 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0296 -2.6075 -0.7233 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4271 2.9514 -0.0857 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1360 2.0872 -1.5146 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6322 1.3836 -1.2812 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1042 1.5115 0.4517 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6147 -0.7587 2.2398 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1375 0.1296 2.3154 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1521 -1.6164 2.1467 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5278 2.4451 1.1721 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0786 2.9638 -0.4268 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1213 -2.4807 -0.5836 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1964 1.8973 0.4363 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5218 -2.3341 -0.2046 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0971 0.7897 0.5371 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 20 1 0 0 0 0 2 42 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 8 1 0 0 0 0 3 21 1 0 0 0 0 4 7 1 0 0 0 0 4 11 1 0 0 0 0 4 13 1 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 5 22 1 0 0 0 0 6 9 1 0 0 0 0 6 14 1 0 0 0 0 6 23 1 0 0 0 0 7 9 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 12 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 15 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 12 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 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 37 1 0 0 0 0 15 38 1 0 0 0 0 16 18 1 0 0 0 0 17 19 2 0 0 0 0 17 39 1 0 0 0 0 18 20 2 0 0 0 0 18 40 1 0 0 0 0 19 20 1 0 0 0 0 19 41 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)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one

4.2 InChl

InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3/t14-,15-,16+,18+/m1/s1

4.3 InChlKey

DNXHEGUUPJUMQT-CBZIJGRNSA-N

4.4 Canonical SMILES

CC12CCC3C(C1CCC2=O)CCC4=C3C=CC(=C4)O

4.5 lsomeric SMILES

C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)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 2 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
苦杏仁	bitter Apricot seed	Semen armeniacae amarum
鹿茸	Hairy Antler	Cervus nippon , Cervus elaphus
鹿茸胶	Gelatin of Pilos deer horn	Colla Cornus Cervi
酸石榴	Pomegranate	Punica granatum
五楼子	Phoenix Date	Phoenix dactylifera
椰子	Coconut	Cocos nucifera
月季石榴	Dwarf Pomegranate	Punica granatum cv. nana
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