CAS号:56-53-1-己烯雌酚 - Diethylstilbestrol-科华智慧

1. 主信息

英文名:	Diethylstilbestrol
中文名:	己烯雌酚
CAS编号:	56-53-1
化学分子式：	C₁₈H₂₀O₂
化学分子量：	268.3 g/mol
SMILES：	CCC(=C(CC)C1=CC=C(C=C1)O)C2=CC=C(C=C2)O
来源：	-
结构类型：	-
其它名称或标识：	Agostilben Apstil Diethylstilbestrol Diethylstilbestrol, (Z)-Isomer Diethylstilbestrol, Disodium Salt

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%	72	点击购买	2-8℃	现货	-
科华智慧	1.2ml	200μg/ml in methanol	104	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%	120	点击购买	2-8℃	现货	-
科华智慧	25g	98%	516	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 40 41 0 0 0 0 0 0 0999 V2000 5.9857 -0.2502 -0.1265 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9857 0.2503 -0.1267 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4340 0.5213 -0.1293 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4341 -0.5216 -0.1288 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0168 1.9783 -0.1829 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0168 -1.9786 -0.1818 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9020 0.3171 -0.1291 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9021 -0.3171 -0.1289 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1880 2.5722 1.2048 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1886 -2.5717 1.2061 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5661 0.2240 -1.3365 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5662 -0.2252 -1.3363 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5645 0.2257 1.0795 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5646 -0.2247 1.0797 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9477 0.0319 -1.3355 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9478 -0.0330 -1.3354 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9461 0.0337 1.0806 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9462 -0.0325 1.0807 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6379 -0.0632 -0.1269 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6378 0.0632 -0.1269 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7676 2.5719 -0.7202 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9050 2.1008 -0.7626 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9048 -2.1014 -0.7617 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7679 -2.5725 -0.7184 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9424 2.0290 1.7796 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5206 3.6120 1.1186 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7430 2.5710 1.7806 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5208 -3.6117 1.1204 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7421 -2.5699 1.7824 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9434 -2.0283 1.7801 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0386 0.2968 -2.2835 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0386 -0.2990 -2.2833 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0374 0.3004 2.0265 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0376 -0.2986 2.0268 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4808 -0.0428 -2.2794 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4748 0.0401 -2.2829 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4720 -0.0386 2.0289 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4781 0.0416 2.0253 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2975 -0.2930 0.7938 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2981 0.2935 -1.0469 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 39 1 0 0 0 0 2 20 1 0 0 0 0 2 40 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 3 7 1 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 6 10 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 7 11 2 0 0 0 0 7 13 1 0 0 0 0 8 12 2 0 0 0 0 8 14 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 15 1 0 0 0 0 11 31 1 0 0 0 0 12 16 1 0 0 0 0 12 32 1 0 0 0 0 13 17 2 0 0 0 0 13 33 1 0 0 0 0 14 18 2 0 0 0 0 14 34 1 0 0 0 0 15 19 2 0 0 0 0 15 35 1 0 0 0 0 16 20 2 0 0 0 0 16 36 1 0 0 0 0 17 19 1 0 0 0 0 17 37 1 0 0 0 0 18 20 1 0 0 0 0 18 38 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

4-[(E)-4-(4-hydroxyphenyl)hex-3-en-3-yl]phenol

4.2 InChl

InChI=1S/C18H20O2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h5-12,19-20H,3-4H2,1-2H3/b18-17+

4.3 InChlKey

RGLYKWWBQGJZGM-ISLYRVAYSA-N

4.4 Canonical SMILES

CCC(=C(CC)C1=CC=C(C=C1)O)C2=CC=C(C=C2)O

4.5 lsomeric SMILES

CC/C(=C(/CC)\C1=CC=C(C=C1)O)/C2=CC=C(C=C2)O

4.6 SDF文件

补充中

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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