CAS号:155801-00-6-25-甲氧基泽泻醇A - 25-MethoxyalisolA-科华智慧

1. 主信息

英文名:	25-MethoxyalisolA
中文名:	25-甲氧基泽泻醇A
CAS编号:	155801-00-6
化学分子式：	C₃₁H₅₂O₅
化学分子量：	504.7 g/mol
SMILES：	CC(CC(C(C(C)(C)OC)O)O)C1=C2CC(C3C4(CCC(=O)C(C4CCC3(C2(CC1)C)C)(C)C)C)O
来源：	-
结构类型：	三萜类
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)	购买	环境要求	货期	说明
科华智慧	5mg	HPLC≥98%	640	点击购买	2-8℃	现货	-
科华智慧	10mg	HPLC≥98%	1200	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 88 91 0 1 0 0 0 0 0999 V2000 1.5455 1.8503 -2.2940 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4450 0.5972 -0.9324 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6175 1.6801 -1.3472 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9210 1.0114 -0.0541 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0285 -2.0323 -0.7438 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3944 -0.5200 0.7463 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9539 0.1060 -0.6016 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5488 0.2338 -0.7030 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1669 -0.8182 0.5676 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2634 -0.7210 0.3180 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1494 -1.8366 1.1172 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1504 1.3899 -1.0043 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5077 -2.0419 0.4411 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8558 0.4732 0.1780 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8121 -0.8476 0.1347 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0837 1.6661 -0.4303 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9079 -1.2171 1.8731 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3713 1.1675 -1.0497 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5983 0.4964 1.9202 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9174 -0.1283 -2.1758 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7733 0.8665 1.0725 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4992 -1.8940 -0.5003 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8473 -0.0667 2.2388 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5580 1.7408 -0.0142 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3603 0.5010 -0.3565 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4782 -1.1134 1.5037 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2492 -1.9807 -0.8113 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6252 2.0872 1.0634 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1180 1.6864 1.0126 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3006 2.9689 2.2745 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5167 0.8332 -0.2077 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.8402 0.0749 0.0267 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.1333 -1.1258 -0.9118 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1541 -0.7112 -2.3860 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4043 -1.9077 -0.5633 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9342 -2.4685 0.5987 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7126 -0.6311 -1.3785 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1615 -0.2461 1.3010 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5519 -2.7275 0.9090 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3055 -1.8691 2.2041 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3664 2.1992 -0.2990 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0733 -2.7672 1.0368 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3610 -2.4988 -0.5440 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5048 2.1464 0.3665 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9410 2.2972 -1.3164 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2322 -1.4557 2.7003 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5094 -2.1250 1.7291 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6350 0.5768 -1.9360 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8638 2.1336 -1.2015 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0298 1.4206 1.7854 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6377 0.7993 2.0461 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2908 0.0736 2.8819 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7127 -1.1818 -2.3921 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9637 0.0710 -2.4183 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3432 0.4568 -2.8986 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1996 -2.8970 -0.1828 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0352 -1.7024 -1.4706 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5816 -1.9392 -0.6820 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4975 0.4190 3.1556 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8569 -0.4462 2.4142 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6349 1.8889 1.0695 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0283 2.6115 -0.4849 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5699 -1.1585 1.4101 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1414 -2.0604 1.9382 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2563 -0.3155 2.2218 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3422 -2.0219 -0.8957 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9234 -2.9608 -0.4479 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8692 -1.8586 -1.8268 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4149 2.6901 0.1737 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0589 2.6722 -2.4763 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7100 2.6115 1.0072 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3792 1.1616 1.9397 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2299 3.1961 2.3254 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8389 3.9205 2.2020 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5986 2.4993 3.2180 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7374 0.0959 -0.4169 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8694 -0.2688 1.0651 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7352 2.0475 -1.5232 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7810 1.6896 0.6278 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1710 -0.3700 -2.7257 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8944 0.0706 -2.5816 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3972 -1.5729 -3.0196 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5874 -1.9636 0.5148 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2857 -1.4092 -0.9840 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3744 -2.9297 -0.9575 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4882 -1.7195 1.2560 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2154 -3.2966 0.5967 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8473 -2.8844 1.0264 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 70 1 0 0 0 0 2 25 2 0 0 0 0 3 31 1 0 0 0 0 3 78 1 0 0 0 0 4 32 1 0 0 0 0 4 79 1 0 0 0 0 5 33 1 0 0 0 0 5 36 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 11 1 0 0 0 0 6 19 1 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 7 37 1 0 0 0 0 8 10 1 0 0 0 0 8 16 1 0 0 0 0 8 20 1 0 0 0 0 9 14 1 0 0 0 0 9 17 1 0 0 0 0 9 22 1 0 0 0 0 10 13 1 0 0 0 0 10 15 1 0 0 0 0 10 38 1 0 0 0 0 11 13 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 18 1 0 0 0 0 12 41 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 18 1 0 0 0 0 14 21 2 0 0 0 0 15 25 1 0 0 0 0 15 26 1 0 0 0 0 15 27 1 0 0 0 0 16 24 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 23 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 20 53 1 0 0 0 0 20 54 1 0 0 0 0 20 55 1 0 0 0 0 21 23 1 0 0 0 0 21 28 1 0 0 0 0 22 56 1 0 0 0 0 22 57 1 0 0 0 0 22 58 1 0 0 0 0 23 59 1 0 0 0 0 23 60 1 0 0 0 0 24 25 1 0 0 0 0 24 61 1 0 0 0 0 24 62 1 0 0 0 0 26 63 1 0 0 0 0 26 64 1 0 0 0 0 26 65 1 0 0 0 0 27 66 1 0 0 0 0 27 67 1 0 0 0 0 27 68 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 28 69 1 0 0 0 0 29 31 1 0 0 0 0 29 71 1 0 0 0 0 29 72 1 0 0 0 0 30 73 1 0 0 0 0 30 74 1 0 0 0 0 30 75 1 0 0 0 0 31 32 1 0 0 0 0 31 76 1 0 0 0 0 32 33 1 0 0 0 0 32 77 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 34 80 1 0 0 0 0 34 81 1 0 0 0 0 34 82 1 0 0 0 0 35 83 1 0 0 0 0 35 84 1 0 0 0 0 35 85 1 0 0 0 0 36 86 1 0 0 0 0 36 87 1 0 0 0 0 36 88 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(5R,8S,9S,10S,11S,14R)-17-[(2R,4S,5R)-4,5-dihydroxy-6-methoxy-6-methylheptan-2-yl]-11-hydroxy-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-one

4.2 InChl

InChI=1S/C31H52O5/c1-18(16-22(33)26(35)28(4,5)36-9)19-10-14-30(7)20(19)17-21(32)25-29(6)13-12-24(34)27(2,3)23(29)11-15-31(25,30)8/h18,21-23,25-26,32-33,35H,10-17H2,1-9H3/t18-,21+,22+,23+,25+,26-,29+,30+,31+/m1/s1

4.3 InChlKey

GSXGAZVWBLDJCJ-HQLNBPMCSA-N

4.4 Canonical SMILES

CC(CC(C(C(C)(C)OC)O)O)C1=C2CC(C3C4(CCC(=O)C(C4CCC3(C2(CC1)C)C)(C)C)C)O

4.5 lsomeric SMILES

C[C@H](C[C@@H]([C@H](C(C)(C)OC)O)O)C1=C2C[C@@H]([C@H]3[C@]4(CCC(=O)C([C@@H]4CC[C@@]3([C@]2(CC1)C)C)(C)C)C)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 36 39 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 1.30055 2.25508 0 0
M  V30 2 C 0.824412 1.42984 0 0
M  V30 3 C -0.128333 1.42957 0 0
M  V30 4 C -0.604941 2.25453 0 0
M  V30 5 C -1.55769 2.25426 0 0
M  V30 6 C -2.03382 1.42902 0 0
M  V30 7 C -2.85879 0.952415 0 0
M  V30 8 C -2.85906 1.90516 0 0
M  V30 9 O -1.55721 0.604057 0 0
M  V30 10 C -0.604469 0.604329 0 0
M  V30 11 O -2.03429 3.07923 0 0
M  V30 12 O -0.128804 3.07977 0 0
M  V30 13 C 0.824684 0.477094 0 0
M  V30 14 C 1.6508 0.000471419 0 0
M  V30 15 C 2.47664 0.477566 0 0
M  V30 16 C 3.30275 0.000943168 0 0
M  V30 17 C 3.30302 -0.952196 0 0
M  V30 18 C 4.12914 -1.42882 0 0
M  V30 19 C 4.9544 -0.951724 0 0
M  V30 20 C 5.77993 -1.42835 0 0
M  V30 21 C 5.78021 -2.38206 0 0
M  V30 22 O 6.62472 -2.86932 0 0
M  V30 23 C 4.95494 -2.85916 0 0
M  V30 24 C 4.12941 -2.38254 0 0
M  V30 25 C 3.30357 -2.85963 0 0
M  V30 26 C 2.47745 -2.38301 0 0
M  V30 27 C 2.47718 -1.42929 0 0
M  V30 28 C 1.65107 -0.952667 0 0
M  V30 29 C 0.000272188 -0.953139 0 0
M  V30 30 C 0 -0 0 0
M  V30 31 C 1.65163 -2.90267 0 0
M  V30 32 C 1.63294 -1.91702 0 0
M  V30 33 C 4.95522 -3.83416 0 0
M  V30 34 C 5.79932 -3.34666 0 0
M  V30 35 C 4.12886 -0.453818 0 0
M  V30 36 O 4.14698 0.488692 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 2 13
M  V30 4 1 3 4
M  V30 5 1 4 5
M  V30 6 1 4 12
M  V30 7 1 5 6
M  V30 8 1 5 11
M  V30 9 1 6 7
M  V30 10 1 6 8
M  V30 11 1 6 9
M  V30 12 1 9 10
M  V30 13 1 13 30
M  V30 14 2 13 14
M  V30 15 1 14 28
M  V30 16 1 14 15
M  V30 17 1 15 16
M  V30 18 1 16 17
M  V30 19 1 16 36
M  V30 20 1 17 27
M  V30 21 1 17 18
M  V30 22 1 18 24
M  V30 23 1 18 19
M  V30 24 1 18 35
M  V30 25 1 19 20
M  V30 26 1 20 21
M  V30 27 2 21 22
M  V30 28 1 21 23
M  V30 29 1 23 24
M  V30 30 1 23 33
M  V30 31 1 23 34
M  V30 32 1 24 25
M  V30 33 1 25 26
M  V30 34 1 26 27
M  V30 35 1 27 28
M  V30 36 1 27 32
M  V30 37 1 28 29
M  V30 38 1 28 31
M  V30 39 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