CAS号:107724-20-9-依普利酮 - Eplerenone-科华智慧

1. 主信息

英文名:	Eplerenone
中文名:	依普利酮
CAS编号:	107724-20-9
化学分子式：	C₂₄H₃₀O₆
化学分子量：	414.5 g/mol
SMILES：	CC12CCC(=O)C=C1CC(C3C24C(O4)CC5(C3CCC56CCC(=O)O6)C)C(=O)OC
来源：	-
结构类型：	-
其它名称或标识：	9,11-epoxy-7-(methoxycarbonyl)-3-oxo-17-pregn-4-ene-21,17-carbolactone eplerenon eplerenone Inspra

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%	96	点击购买	2-8℃	现货	-
科华智慧	250mg	98%	134	点击购买	2-8℃	现货	-
科华智慧	1g	98%	249	点击购买	2-8℃	现货	-
科华智慧	5g	98%	704	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 60 65 0 1 0 0 0 0 0999 V2000 -0.6465 -0.5171 1.4529 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5825 -0.9615 -0.3254 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0516 3.3512 -0.0402 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6927 2.0024 1.2523 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8006 -1.1027 0.2416 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3460 -0.8041 0.6907 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8433 -0.7873 0.0589 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2064 0.2326 -0.8809 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1099 -0.6802 -0.2260 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2337 0.5764 -0.4591 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0816 -1.6437 0.9315 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2796 -1.2454 -0.3035 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5725 -1.4341 1.0054 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5178 -0.0260 -0.0975 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1191 1.4581 -1.0583 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0353 1.4118 -1.4599 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5059 1.0422 -1.2225 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1565 -0.0503 -0.7136 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5037 1.0274 -1.5591 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0966 -1.6711 -1.4255 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9549 -1.9913 0.8881 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8908 0.5938 1.2460 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1837 -2.2208 -1.5021 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2435 2.2786 0.1953 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4408 -2.2515 0.6878 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4038 0.6361 1.1851 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4474 0.0864 -0.3659 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7090 -0.5647 0.3419 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1661 -0.9676 0.3858 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2583 4.2223 1.0763 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1408 -0.2397 -1.8695 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2320 1.1355 0.4824 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2222 -2.6276 1.2569 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7676 -0.8886 1.9332 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0775 -2.4020 1.1077 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6680 2.1165 -1.8126 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8655 2.4828 -1.3057 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7571 1.1830 -2.4950 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9489 0.6484 -2.1454 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0853 1.9349 -0.9630 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3919 0.6252 -2.5752 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1650 1.8964 -1.6635 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3880 -1.1945 -2.3664 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7902 -2.5018 -1.2506 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1116 -2.1210 -1.5840 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8494 -1.3999 1.8077 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4554 -2.9487 1.0781 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6248 -0.0583 2.0832 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4462 1.5764 1.4288 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6996 -1.7621 -2.3707 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5920 -3.1051 -1.2379 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1689 -2.5642 -1.8349 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8560 -2.6745 1.6095 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6270 -2.9613 -0.1237 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8460 0.5397 2.1794 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7746 1.5348 0.6853 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0297 0.9530 -0.6613 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3060 4.6498 1.4044 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7415 3.6798 1.8945 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9165 5.0345 0.7565 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 11 1 0 0 0 0 2 14 1 0 0 0 0 2 28 1 0 0 0 0 3 24 1 0 0 0 0 3 30 1 0 0 0 0 4 24 2 0 0 0 0 5 28 2 0 0 0 0 6 29 2 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 8 10 1 0 0 0 0 8 15 1 0 0 0 0 8 31 1 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 9 20 1 0 0 0 0 10 16 1 0 0 0 0 10 32 1 0 0 0 0 11 13 1 0 0 0 0 11 33 1 0 0 0 0 12 18 1 0 0 0 0 12 21 1 0 0 0 0 12 23 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 17 1 0 0 0 0 14 22 1 0 0 0 0 15 19 1 0 0 0 0 15 24 1 0 0 0 0 15 36 1 0 0 0 0 16 17 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 18 19 1 0 0 0 0 18 27 2 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 21 25 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 22 26 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 25 29 1 0 0 0 0 25 53 1 0 0 0 0 25 54 1 0 0 0 0 26 28 1 0 0 0 0 26 55 1 0 0 0 0 26 56 1 0 0 0 0 27 29 1 0 0 0 0 27 57 1 0 0 0 0 30 58 1 0 0 0 0 30 59 1 0 0 0 0 30 60 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

methyl (1R,2S,9R,10R,11S,14R,15S,17R)-2,15-dimethyl-5,5'-dioxospiro[18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-ene-14,2'-oxolane]-9-carboxylate

4.2 InChl

InChI=1S/C24H30O6/c1-21-7-4-14(25)10-13(21)11-15(20(27)28-3)19-16-5-8-23(9-6-18(26)30-23)22(16,2)12-17-24(19,21)29-17/h10,15-17,19H,4-9,11-12H2,1-3H3/t15-,16+,17-,19+,21+,22+,23-,24-/m1/s1

4.3 InChlKey

JUKPWJGBANNWMW-VWBFHTRKSA-N

4.4 Canonical SMILES

CC12CCC(=O)C=C1CC(C3C24C(O4)CC5(C3CCC56CCC(=O)O6)C)C(=O)OC

4.5 lsomeric SMILES

C[C@]12CCC(=O)C=C1C[C@H]([C@@H]3[C@]24[C@H](O4)C[C@]5([C@H]3CC[C@@]56CCC(=O)O6)C)C(=O)OC

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 30 35 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -1.95991 -2.19293 0 0
M  V30 2 C -3.64385 -1.22071 0 0
M  V30 3 C -3.64385 -2.19293 0 0
M  V30 4 C -4.48582 -2.67904 0 0
M  V30 5 C -5.32779 -2.19293 0 0
M  V30 6 O -6.16976 -2.67904 0 0
M  V30 7 C -5.32779 -1.22071 0 0
M  V30 8 C -4.48582 -0.734597 0 0
M  V30 9 C -4.48582 0.237626 0 0
M  V30 10 C -3.64385 0.723737 0 0
M  V30 11 C -2.80188 0.237626 0 0
M  V30 12 C -2.80188 -0.734597 0 0
M  V30 13 C -1.95991 -1.22071 0 0
M  V30 14 O -2.80188 -1.70682 0 0
M  V30 15 C -1.11794 -0.734597 0 0
M  V30 16 C -1.11794 0.237626 0 0
M  V30 17 C -1.95991 0.723737 0 0
M  V30 18 C -1.75777 1.67471 0 0
M  V30 19 C -0.790877 1.77634 0 0
M  V30 20 C -0.395438 0.888169 0 0
M  V30 21 C 0.327064 1.53871 0 0
M  V30 22 C 1.16903 1.0526 0 0
M  V30 23 C 0.966896 0.101625 0 0
M  V30 24 O 1.61744 -0.620877 0 0
M  V30 25 O 0 -0 0 0
M  V30 26 C -0.546482 -0.548919 0 0
M  V30 27 C -3.64385 1.69596 0 0
M  V30 28 O -2.80188 2.18207 0 0
M  V30 29 O -4.48582 2.18207 0 0
M  V30 30 C -4.48582 3.15429 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 8
M  V30 3 1 2 12
M  V30 4 1 2 3
M  V30 5 1 3 4
M  V30 6 1 4 5
M  V30 7 2 5 6
M  V30 8 1 5 7
M  V30 9 2 7 8
M  V30 10 1 8 9
M  V30 11 1 9 10
M  V30 12 1 10 11
M  V30 13 1 10 27
M  V30 14 1 11 17
M  V30 15 1 11 12
M  V30 16 1 12 14
M  V30 17 1 12 13
M  V30 18 1 13 14
M  V30 19 1 13 15
M  V30 20 1 15 16
M  V30 21 1 16 20
M  V30 22 1 16 17
M  V30 23 1 16 26
M  V30 24 1 17 18
M  V30 25 1 18 19
M  V30 26 1 19 20
M  V30 27 1 20 25
M  V30 28 1 20 21
M  V30 29 1 21 22
M  V30 30 1 22 23
M  V30 31 2 23 24
M  V30 32 1 23 25
M  V30 33 2 27 28
M  V30 34 1 27 29
M  V30 35 1 29 30
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