CAS号:50888-50-1-- - (25R)-12alpha-Hydroxyspirost-4-EN-3-one-科华智慧

1. 主信息

英文名:	(25R)-12alpha-Hydroxyspirost-4-EN-3-one
中文名:	-
CAS编号:	50888-50-1
化学分子式：	C₂₇H₄₀O₄
化学分子量：	428.6 g/mol
SMILES：	CC1CCC2(C(C3C(O2)CC4C3(C(CC5C4CCC6=CC(=O)CCC56C)O)C)C)OC1
来源：	-
结构类型：	甾体类
其它名称或标识：	-

2. 供应商与价格

供应商

包装规格

含量

价格(元)

环境要求

货期

说明

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3. 结构

3.1 二维结构

3.2 三维结构

-1 -2 -3 71 76 0 1 0 0 0 0 0999 V2000 -3.3385 -0.9555 -0.3036 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4832 2.0786 1.6074 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7918 0.2972 1.1225 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7551 -0.6552 1.1453 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4584 0.8362 -0.2758 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1704 -0.4962 0.2136 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8455 0.7522 0.4371 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5624 -0.7587 -0.3722 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1673 -0.7565 0.4818 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5113 0.4152 0.0285 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9425 -1.5103 -0.0363 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4541 1.9943 0.1822 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0774 1.3724 -0.2332 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8997 1.8028 -0.3256 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9864 0.2154 -0.4966 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1282 0.2452 -0.1491 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1365 -2.0913 0.1269 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5983 0.8969 -1.8218 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4729 -1.1934 -0.1329 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5313 -2.3351 -0.4344 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4828 2.6950 0.4071 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8956 1.2828 0.1801 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1540 0.3351 -1.2847 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0812 0.3778 -2.0306 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2343 -0.7347 -1.1424 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3814 0.9805 0.0648 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6748 -1.4577 0.4064 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8501 -0.6861 0.2582 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.7461 -0.7466 1.3137 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6810 -0.3906 0.6092 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8622 -1.8096 0.4545 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2967 -0.4473 1.3080 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7549 1.0990 1.4744 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4909 -0.8238 -1.4627 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3879 -1.0640 1.5122 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5712 0.3891 1.1288 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0402 -1.7839 -1.0919 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7885 -2.4358 0.5279 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0580 2.9493 -0.1824 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8862 1.5720 -1.2900 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5201 2.5895 0.1183 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9223 1.9588 -1.4083 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4873 -2.9204 -0.1776 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1721 -2.1011 1.2240 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9385 1.8890 -2.1405 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3126 0.1622 -2.2067 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3435 0.7198 -2.3466 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4711 -2.4684 -1.5216 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9106 -3.2818 -0.0305 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6664 2.5914 1.4815 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6897 3.4390 0.2771 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3928 3.0898 -0.0555 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6460 1.3513 1.2483 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7109 2.2761 -0.2458 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6652 0.2156 -2.2586 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6406 1.3179 -1.2694 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9000 1.4129 -2.3385 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0752 0.1044 -2.4034 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3605 -0.2529 -2.5603 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0435 2.8366 1.8459 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0082 -0.5798 -1.9033 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7975 -1.7240 -1.3289 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9438 1.7172 0.6492 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7286 1.0317 -0.9719 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9786 -2.4673 0.6624 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3705 0.2755 0.3610 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1752 -0.6144 2.3128 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2330 -1.7157 1.3091 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3894 -2.7931 0.3604 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6622 -1.7458 -0.2906 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3219 -1.7487 1.4465 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 16 1 0 0 0 0 2 12 1 0 0 0 0 2 60 1 0 0 0 0 3 16 1 0 0 0 0 3 29 1 0 0 0 0 4 30 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 12 1 0 0 0 0 5 18 1 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 6 32 1 0 0 0 0 7 9 1 0 0 0 0 7 13 1 0 0 0 0 7 33 1 0 0 0 0 8 10 1 0 0 0 0 8 17 1 0 0 0 0 8 34 1 0 0 0 0 9 11 1 0 0 0 0 9 35 1 0 0 0 0 10 14 1 0 0 0 0 10 15 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 14 1 0 0 0 0 12 39 1 0 0 0 0 13 16 1 0 0 0 0 13 21 1 0 0 0 0 13 40 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 19 1 0 0 0 0 15 22 1 0 0 0 0 15 24 1 0 0 0 0 16 23 1 0 0 0 0 17 20 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 20 1 0 0 0 0 19 27 2 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 22 26 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 23 25 1 0 0 0 0 23 55 1 0 0 0 0 23 56 1 0 0 0 0 24 57 1 0 0 0 0 24 58 1 0 0 0 0 24 59 1 0 0 0 0 25 28 1 0 0 0 0 25 61 1 0 0 0 0 25 62 1 0 0 0 0 26 30 1 0 0 0 0 26 63 1 0 0 0 0 26 64 1 0 0 0 0 27 30 1 0 0 0 0 27 65 1 0 0 0 0 28 29 1 0 0 0 0 28 31 1 0 0 0 0 28 66 1 0 0 0 0 29 67 1 0 0 0 0 29 68 1 0 0 0 0 31 69 1 0 0 0 0 31 70 1 0 0 0 0 31 71 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(1R,2S,4S,5'R,6R,7S,8R,9S,10S,12S,13R)-10-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-ene-6,2'-oxane]-16-one

4.2 InChl

InChI=1S/C27H40O4/c1-15-7-10-27(30-14-15)16(2)24-22(31-27)12-21-19-6-5-17-11-18(28)8-9-25(17,3)20(19)13-23(29)26(21,24)4/h11,15-16,19-24,29H,5-10,12-14H2,1-4H3/t15-,16+,19-,20+,21+,22+,23+,24+,25+,26-,27-/m1/s1

4.3 InChlKey

FTBCSMASEBPQAV-NGJIIWHQSA-N

4.4 Canonical SMILES

CC1CCC2(C(C3C(O2)CC4C3(C(CC5C4CCC6=CC(=O)CCC56C)O)C)C)OC1

4.5 lsomeric SMILES

C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3([C@H](C[C@H]5[C@H]4CCC6=CC(=O)CC[C@]56C)O)C)C)OC1

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 31 36 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -1.50679 0.869943 0 0
M  V30 2 C -0.502262 0.869943 0 0
M  V30 3 C 1.23358e-15 1.73989 0 0
M  V30 4 C 1.00452 1.73989 0 0
M  V30 5 C 1.50679 0.869943 0 0
M  V30 6 C 2.07596 1.65334 0 0
M  V30 7 C 2.9969 1.35411 0 0
M  V30 8 C 2.9969 0.385777 0 0
M  V30 9 O 2.07596 0.0865451 0 0
M  V30 10 C 3.83556 -0.0990844 0 0
M  V30 11 C 4.67532 1.35344 0 0
M  V30 12 C 3.83666 1.83831 0 0
M  V30 13 C 3.83724 2.80766 0 0
M  V30 14 C 4.677 3.29185 0 0
M  V30 15 C 5.51567 2.80699 0 0
M  V30 16 C 5.51508 1.83764 0 0
M  V30 17 C 6.35425 1.35248 0 0
M  V30 18 C 7.19401 1.83668 0 0
M  V30 19 C 7.1946 2.80603 0 0
M  V30 20 C 8.03406 3.28972 0 0
M  V30 21 C 8.03436 4.25856 0 0
M  V30 22 O 8.9006 4.75817 0 0
M  V30 23 C 7.19518 4.74371 0 0
M  V30 24 C 6.35572 4.26003 0 0
M  V30 25 C 6.35543 3.29119 0 0
M  V30 26 C 5.48969 3.7917 0 0
M  V30 27 O 2.97151 3.30817 0 0
M  V30 28 C 2.97093 2.33882 0 0
M  V30 29 C 1.76554 2.6087 0 0
M  V30 30 O 1.00452 7.70988e-17 0 0
M  V30 31 C 0 -0 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 31
M  V30 3 1 2 3
M  V30 4 1 3 4
M  V30 5 1 4 5
M  V30 6 1 5 9
M  V30 7 1 5 6
M  V30 8 1 5 30
M  V30 9 1 6 7
M  V30 10 1 6 29
M  V30 11 1 7 12
M  V30 12 1 7 8
M  V30 13 1 8 9
M  V30 14 1 8 10
M  V30 15 1 10 11
M  V30 16 1 11 16
M  V30 17 1 11 12
M  V30 18 1 12 13
M  V30 19 1 12 28
M  V30 20 1 13 14
M  V30 21 1 13 27
M  V30 22 1 14 15
M  V30 23 1 15 25
M  V30 24 1 15 16
M  V30 25 1 16 17
M  V30 26 1 17 18
M  V30 27 1 18 19
M  V30 28 1 19 25
M  V30 29 2 19 20
M  V30 30 1 20 21
M  V30 31 2 21 22
M  V30 32 1 21 23
M  V30 33 1 23 24
M  V30 34 1 24 25
M  V30 35 1 25 26
M  V30 36 1 30 31
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)

补充中

5.2 ¹H核磁共振谱(¹H NMR)

补充中

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