CAS号:71-58-9-安宫黄体酮 - Medroxyprogesterone acetate-科华智慧

1. 主信息

英文名:	Medroxyprogesterone acetate
中文名:	安宫黄体酮
CAS编号:	71-58-9
化学分子式：	C₂₄H₃₄O₄
化学分子量：	386.5 g/mol
SMILES：	CC1CC2C(CCC3(C2CCC3(C(=O)C)OC(=O)C)C)C4(C1=CC(=O)CC4)C
来源：	-
结构类型：	-
其它名称或标识：	(6 alpha)-17-(Acetoxy)-6-methylpregn-4-ene-3,20-dione 6 alpha Methyl 17alpha hydroxyprogesterone Acetate 6-alpha-Methyl-17alpha-hydroxyprogesterone Acetate Curretab Cycrin

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	98%	80	点击购买	2-8℃	现货	-
科华智慧	5g	98%	240	点击购买	2-8℃	现货	-
科华智慧	25g	98%	624	点击购买	2-8℃	现货	-
科华智慧	100g	98%	1920	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 62 65 0 1 0 0 0 0 0999 V2000 -3.2044 0.1755 1.2345 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1221 0.1515 -1.4028 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4248 0.5282 1.6507 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3004 -0.7961 1.2301 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6924 0.3825 -0.6874 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8578 -0.8256 -0.2016 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6110 -0.7592 -0.6401 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2534 0.5375 -0.0662 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0893 -0.0444 -0.1686 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7830 0.6754 -0.4266 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0832 1.6446 -0.0564 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4082 1.7961 -0.4059 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6948 -2.0293 -0.6269 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3932 -1.9887 -0.1620 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1544 -1.5602 -0.4583 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8651 -1.9202 -0.5907 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5213 -0.6355 -0.0771 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7163 0.5315 -2.2341 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3601 1.8645 0.3986 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9990 0.9692 -1.9294 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2378 0.7155 -0.7604 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8770 1.8949 0.4451 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6816 -0.6523 0.6054 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5540 -3.2384 -0.2067 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3959 0.5907 0.9808 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2570 2.2022 -0.5281 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3686 -0.2522 1.8073 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3488 0.0424 3.2767 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8543 -0.8298 0.9010 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6587 -0.7453 -1.7339 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2021 0.4376 1.0306 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1749 1.6154 1.0364 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6018 2.5485 -0.3881 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5047 2.0443 -1.4675 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7872 2.6622 0.1475 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4871 -2.9080 -0.0074 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4991 -2.3067 -1.6688 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9388 -2.8942 -0.5829 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3234 -2.0790 0.9305 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6966 -1.7988 -1.3802 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5998 -2.1600 0.3401 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8952 -1.8772 -1.6880 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2024 -0.3152 -2.7290 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2574 1.4332 -2.5375 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7163 0.6157 -2.6672 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9899 1.8064 1.4319 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0093 2.8226 -0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4765 0.2556 -2.5735 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6457 1.9700 -2.1995 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0605 0.9223 -2.1990 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2011 2.7006 1.1131 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3152 2.0730 -0.5417 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1938 -1.5703 0.8683 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5755 -3.3815 0.8793 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0231 -4.0921 -0.6429 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5815 -3.2742 -0.5848 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8797 2.4640 0.4625 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6853 2.7160 -1.3021 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2942 2.5487 -0.5792 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2608 1.1199 3.4365 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5172 -0.4867 3.7488 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2832 -0.3022 3.7285 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 27 1 0 0 0 0 2 21 2 0 0 0 0 3 25 2 0 0 0 0 4 27 2 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 5 11 1 0 0 0 0 5 18 1 0 0 0 0 6 7 1 0 0 0 0 6 13 1 0 0 0 0 6 29 1 0 0 0 0 7 8 1 0 0 0 0 7 14 1 0 0 0 0 7 30 1 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 8 31 1 0 0 0 0 9 15 1 0 0 0 0 9 21 1 0 0 0 0 10 17 1 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 11 12 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 15 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 16 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 17 1 0 0 0 0 16 24 1 0 0 0 0 16 42 1 0 0 0 0 17 23 2 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 22 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 21 26 1 0 0 0 0 22 25 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 23 25 1 0 0 0 0 23 53 1 0 0 0 0 24 54 1 0 0 0 0 24 55 1 0 0 0 0 24 56 1 0 0 0 0 26 57 1 0 0 0 0 26 58 1 0 0 0 0 26 59 1 0 0 0 0 27 28 1 0 0 0 0 28 60 1 0 0 0 0 28 61 1 0 0 0 0 28 62 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

[(6S,8R,9S,10R,13S,14S,17R)-17-acetyl-6,10,13-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate

4.2 InChl

InChI=1S/C24H34O4/c1-14-12-18-19(22(4)9-6-17(27)13-21(14)22)7-10-23(5)20(18)8-11-24(23,15(2)25)28-16(3)26/h13-14,18-20H,6-12H2,1-5H3/t14-,18+,19-,20-,22+,23-,24-/m0/s1

4.3 InChlKey

PSGAAPLEWMOORI-PEINSRQWSA-N

4.4 Canonical SMILES

CC1CC2C(CCC3(C2CCC3(C(=O)C)OC(=O)C)C)C4(C1=CC(=O)CC4)C

4.5 lsomeric SMILES

C[C@H]1C[C@@H]2[C@H](CC[C@]3([C@H]2CC[C@@]3(C(=O)C)OC(=O)C)C)[C@@]4(C1=CC(=O)CC4)C

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 28 31 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -1.68518 -2.95702 0 0
M  V30 2 C -1.68547 -1.94793 0 0
M  V30 3 C -2.52891 -1.46131 0 0
M  V30 4 C -2.52919 -0.487585 0 0
M  V30 5 C -1.68602 -0.000481478 0 0
M  V30 6 C -1.6863 0.972654 0 0
M  V30 7 C -2.52974 1.45928 0 0
M  V30 8 C -3.37291 0.972173 0 0
M  V30 9 C -3.37263 -0.000963124 0 0
M  V30 10 C -5.05806 -0.00144443 0 0
M  V30 11 C -5.05834 0.971691 0 0
M  V30 12 C -4.21636 1.45879 0 0
M  V30 13 C -4.21663 2.43153 0 0
M  V30 14 O -3.6451 3.21865 0 0
M  V30 15 C -5.18407 2.53293 0 0
M  V30 16 O -5.05891 1.94491 0 0
M  V30 17 C -5.94743 1.54899 0 0
M  V30 18 O -6.73456 2.12051 0 0
M  V30 19 C -6.04882 0.581555 0 0
M  V30 20 C -3.3732 1.97217 0 0
M  V30 21 C -0.842577 -0.487104 0 0
M  V30 22 C -0.842298 -1.46083 0 0
M  V30 23 C 0.000556135 -1.94745 0 0
M  V30 24 C 0.843133 -1.46035 0 0
M  V30 25 O 1.70937 -1.95998 0 0
M  V30 26 C 0.842855 -0.486622 0 0
M  V30 27 C 0 -0 0 0
M  V30 28 C -0.842862 0.512896 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 22
M  V30 3 1 2 3
M  V30 4 1 3 4
M  V30 5 1 4 9
M  V30 6 1 4 5
M  V30 7 1 5 6
M  V30 8 1 5 21
M  V30 9 1 6 7
M  V30 10 1 7 8
M  V30 11 1 8 12
M  V30 12 1 8 9
M  V30 13 1 8 20
M  V30 14 1 9 10
M  V30 15 1 10 11
M  V30 16 1 11 12
M  V30 17 1 12 13
M  V30 18 1 12 16
M  V30 19 2 13 14
M  V30 20 1 13 15
M  V30 21 1 16 17
M  V30 22 2 17 18
M  V30 23 1 17 19
M  V30 24 1 21 27
M  V30 25 1 21 22
M  V30 26 1 21 28
M  V30 27 2 22 23
M  V30 28 1 23 24
M  V30 29 2 24 25
M  V30 30 1 24 26
M  V30 31 1 26 27
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