CAS号:122677-90-1-- - (25S)-12|A-Hydroxyspirost-4-en-3-one-科华智慧

1. 主信息

英文名:	(25S)-12\|A-Hydroxyspirost-4-en-3-one
中文名:	-
CAS编号:	122677-90-1
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 -3.2773 1.1709 0.3288 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1484 -3.1258 -0.0934 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7870 0.0766 -1.1635 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8007 0.5858 -1.1472 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4685 -0.7265 0.1716 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2076 0.6123 -0.2232 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8557 -0.5498 -0.5229 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6082 0.7797 0.3752 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1167 0.9717 -0.4721 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5139 -0.3860 -0.1327 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8670 1.6453 0.0945 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3998 -1.8536 -0.4214 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1150 -1.1575 0.1086 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8533 -1.7734 0.0877 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9942 -0.2882 0.4030 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1170 0.0174 0.1048 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2277 2.1292 -0.0101 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6038 -0.9034 1.7089 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5322 1.1287 0.1643 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6315 2.2735 0.5642 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5919 -2.4102 -0.6188 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8634 -1.3235 -0.3689 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1367 -0.1008 1.2441 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0823 -0.5897 1.9162 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1973 0.9964 1.1633 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3594 -1.0898 -0.2284 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7453 1.3947 -0.3485 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8102 1.0948 -0.2373 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.6946 1.1713 -1.2806 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7130 0.3135 -0.6430 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7454 -0.0839 -0.5230 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3326 0.6277 -1.3195 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7681 -0.8410 -1.5787 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5418 0.7522 1.4676 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3243 1.3518 -1.4807 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5729 -0.2628 -1.2267 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9566 1.8506 1.1661 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6794 2.6006 -0.4064 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4069 -1.7805 -1.5164 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9315 -1.4366 1.1486 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4294 -2.5504 -0.4286 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8825 -2.0562 1.1454 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6088 2.9512 0.3678 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2620 2.2323 -1.1024 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0119 -1.8879 1.9624 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2611 -0.1516 2.1571 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3536 -0.8337 2.2311 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5767 2.3159 1.6591 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0444 3.2370 0.2408 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7560 -2.2268 -1.6857 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8506 -3.2105 -0.5315 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5300 -2.7769 -0.1905 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6138 -1.2849 -1.4387 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6395 -2.3437 -0.0350 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6351 -0.0327 2.2169 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6374 -1.0747 1.1997 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8612 -1.6402 2.1319 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0861 -0.3889 2.3087 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3867 0.0189 2.5022 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4237 -3.8039 -0.4912 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9752 0.8201 1.9153 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7326 1.9584 1.4152 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8945 -1.7899 -0.8795 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7020 -1.2504 0.7986 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0868 2.4111 -0.5143 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4092 2.0121 -0.2941 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1149 1.1456 -2.2917 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1404 2.1131 -1.1910 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2149 -1.0411 -0.5373 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2296 0.0405 -1.4977 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5343 -0.1444 0.2341 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'S,6R,7S,8R,9S,10R,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+/m0/s1

4.3 InChlKey

FTBCSMASEBPQAV-HFHIOTRISA-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