CAS号:50-50-0-苯甲酸雌二醇 - Estradiol Benzoate-科华智慧

1. 主信息

英文名:	Estradiol Benzoate
中文名:	苯甲酸雌二醇
CAS编号:	50-50-0
化学分子式：	C₂₅H₂₈O₃
化学分子量：	376.5 g/mol
SMILES：	CC12CCC3C(C1CCC2O)CCC4=C3C=CC(=C4)OC(=O)C5=CC=CC=C5
来源：	-
结构类型：	-
其它名称或标识：	17beta-estradiol-3-benzoate Eston-B estradiol 3-benzoate estradiol benzoate oestradiol 3-benzoate

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	RT	现货	-
科华智慧	500mg	≥98%(HPLC)	64	点击购买	RT	现货	-
科华智慧	5g	≥98%(HPLC)	167	点击购买	RT	现货	-
科华智慧	25g	≥98%(HPLC)	680	点击购买	RT	现货	-

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3. 结构

3.1 二维结构

3.2 三维结构

-1 -2 -3 56 60 0 1 0 0 0 0 0999 V2000 7.3485 1.4017 0.5749 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4231 -0.1741 -0.7459 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4059 0.8128 1.3653 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0161 0.6819 0.2241 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4566 -0.7268 -0.0588 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9406 -0.7928 0.1236 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2731 0.1847 -0.8909 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5172 0.3981 0.0251 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4027 1.6520 -0.7929 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3509 -1.6385 0.7767 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8626 1.6153 -0.7636 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7335 -0.9639 0.7134 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3824 -2.1994 -0.1004 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7533 1.2100 1.6578 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7507 0.1033 -0.8176 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8944 -2.2254 0.2360 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1177 -1.0580 -0.3225 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0582 1.1377 -1.3205 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2861 -1.1321 -0.2929 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4516 1.0471 -1.2937 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0661 -0.0854 -0.7755 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0080 0.3222 0.4220 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4870 0.1916 0.3808 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2568 1.1198 1.0512 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0443 -0.8534 -0.3268 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6457 0.9974 1.0124 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4333 -0.9756 -0.3656 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2339 -0.0502 0.3041 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6629 -0.9814 -1.1121 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6810 -0.4948 1.1477 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5271 -0.1639 -1.9041 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7547 0.3106 -1.0427 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7346 1.3902 -1.8062 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7504 2.6760 -0.6110 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3873 -2.6567 0.3762 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0034 -1.7022 1.8138 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4943 2.0876 0.1552 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5122 2.2441 -1.5903 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1601 -0.8560 1.7170 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4369 -1.5704 0.1321 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8987 -2.9363 0.5248 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5351 -2.5032 -1.1441 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1820 2.2110 1.7844 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6882 1.2925 1.8897 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1979 0.5710 2.4273 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7749 -2.2169 1.3270 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4686 -3.1660 -0.1339 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2687 1.1014 0.4826 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3780 2.0338 -1.7514 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7718 -2.0192 0.1090 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 1.8665 -1.6849 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8104 1.9416 1.6031 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4421 -1.5935 -0.8449 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2692 1.7183 1.5332 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8917 -1.7929 -0.9147 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3154 -0.1458 0.2743 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 48 1 0 0 0 0 2 21 1 0 0 0 0 2 22 1 0 0 0 0 3 22 2 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 14 1 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 5 29 1 0 0 0 0 6 7 1 0 0 0 0 6 13 1 0 0 0 0 6 30 1 0 0 0 0 7 11 1 0 0 0 0 7 15 1 0 0 0 0 7 31 1 0 0 0 0 8 12 1 0 0 0 0 8 32 1 0 0 0 0 9 11 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 12 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 16 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 16 17 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 19 1 0 0 0 0 18 20 2 0 0 0 0 18 49 1 0 0 0 0 19 21 2 0 0 0 0 19 50 1 0 0 0 0 20 21 1 0 0 0 0 20 51 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 24 52 1 0 0 0 0 25 27 2 0 0 0 0 25 53 1 0 0 0 0 26 28 2 0 0 0 0 26 54 1 0 0 0 0 27 28 1 0 0 0 0 27 55 1 0 0 0 0 28 56 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)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate

4.2 InChl

InChI=1S/C25H28O3/c1-25-14-13-20-19-10-8-18(28-24(27)16-5-3-2-4-6-16)15-17(19)7-9-21(20)22(25)11-12-23(25)26/h2-6,8,10,15,20-23,26H,7,9,11-14H2,1H3/t20-,21-,22+,23+,25+/m1/s1

4.3 InChlKey

UYIFTLBWAOGQBI-BZDYCCQFSA-N

4.4 Canonical SMILES

CC12CCC3C(C1CCC2O)CCC4=C3C=CC(=C4)OC(=O)C5=CC=CC=C5

4.5 lsomeric SMILES

C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=C3C=CC(=C4)OC(=O)C5=CC=CC=C5

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 28 32 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 3.3809 -3.93703 0 0
M  V30 2 C 3.38061 -2.92581 0 0
M  V30 3 C 2.53566 -3.41394 0 0
M  V30 4 C 1.69043 -2.92629 0 0
M  V30 5 C 1.69015 -1.95109 0 0
M  V30 6 C 2.5351 -1.46296 0 0
M  V30 7 C 3.38033 -1.95061 0 0
M  V30 8 C 5.06933 -1.95013 0 0
M  V30 9 C 5.06961 -2.92532 0 0
M  V30 10 C 4.22584 -3.41346 0 0
M  V30 11 O 4.22613 -4.42468 0 0
M  V30 12 C 2.53482 -0.48717 0 0
M  V30 13 C 1.68959 0.000482497 0 0
M  V30 14 C 0.844639 -0.487653 0 0
M  V30 15 C 0.844918 -1.46344 0 0
M  V30 16 C 0.000557312 -1.95157 0 0
M  V30 17 C -0.844082 -1.46392 0 0
M  V30 18 C -0.84436 -0.488135 0 0
M  V30 19 C -0 -0 0 0
M  V30 20 O -1.68921 -0.000844179 0 0
M  V30 21 C -2.65913 -0.103207 0 0
M  V30 22 O -3.23273 0.685586 0 0
M  V30 23 C -3.05544 -0.994362 0 0
M  V30 24 C -2.48183 -1.78315 0 0
M  V30 25 C -2.87814 -2.67431 0 0
M  V30 26 C -3.84806 -2.77667 0 0
M  V30 27 C -4.42167 -1.98788 0 0
M  V30 28 C -4.02536 -1.09672 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 24 1 20 21
M  V30 25 2 21 22
M  V30 26 1 21 23
M  V30 27 1 23 28
M  V30 28 2 23 24
M  V30 29 1 24 25
M  V30 30 2 25 26
M  V30 31 1 26 27
M  V30 32 2 27 28
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

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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