CAS号:26575-93-9-23-乙酰泽泻醇C - alisol C 23-acetate-科华智慧

1. 主信息

英文名:	alisol C 23-acetate
中文名:	23-乙酰泽泻醇C
CAS编号:	26575-93-9
化学分子式：	C₃₂H₄₈O₆
化学分子量：	528.7 g/mol
SMILES：	CC(CC(C1C(O1)(C)C)OC(=O)C)C2=C3CC(C4C5(CCC(=O)C(C5CCC4(C3(CC2=O)C)C)(C)C)C)O
来源：	-
结构类型：	-
其它名称或标识：	alisol C 23-acetate

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%	500	点击购买	2-8℃	现货	-
科华智慧	20mg	HPLC≥98%	1400	点击购买	2-8℃	现货	-

回顶

3. 结构

3.1 二维结构

3.2 三维结构

-1 -2 -3 86 90 0 1 0 0 0 0 0999 V2000 -1.6146 -2.7946 0.5002 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5946 -1.2643 0.2792 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4100 2.9693 1.0747 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1804 -0.3293 -1.4557 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1670 -1.7955 0.4669 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4000 -2.2880 -1.7781 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6481 0.9983 -0.1768 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1483 -0.5061 -0.2353 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7316 -0.7241 -0.1019 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1055 1.0494 -0.6019 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.5177 0.5961 -0.4241 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4885 1.9163 -1.1212 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8446 1.3603 -1.5616 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2669 -1.4237 0.6764 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.0682 0.4293 -0.5545 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6808 0.1280 0.3176 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1884 -1.1894 1.3083 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2381 -1.2982 0.3891 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8069 1.5386 1.2856 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5703 2.4251 -0.3878 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0943 -1.8634 -1.1054 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1754 0.6184 -2.0668 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6604 -0.9142 1.6385 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6677 0.7100 1.0109 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5281 -0.6644 0.4213 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6417 2.1323 0.6226 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5557 0.1141 -1.9803 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7711 1.7314 -0.1089 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6314 0.1795 2.0023 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1055 0.3543 1.5606 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4163 0.8608 3.3611 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4649 -0.4137 0.2793 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9208 -0.2638 -0.0554 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4106 0.9275 -0.8062 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4818 1.9954 -1.2482 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8463 1.2867 -0.7169 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4354 -2.6079 -0.5975 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7892 -3.9802 -0.1101 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9355 -0.8372 -1.2600 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4020 1.2410 0.4556 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9428 2.1830 -2.0297 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6646 2.8805 -0.6252 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7092 0.7153 -2.4370 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4621 2.2033 -1.8915 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4449 -1.1842 1.7299 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0015 -2.2637 1.4297 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5930 -0.7001 2.0870 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7881 -1.8611 1.1511 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4770 -1.8023 -0.5560 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5904 2.6091 1.3537 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8173 1.4151 1.6758 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1447 1.0378 1.9972 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0492 2.8052 -1.2970 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0992 3.1968 -0.0051 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9491 -1.5448 -2.1427 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4720 -2.7504 -0.9605 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1221 -2.2177 -0.9997 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2136 1.3392 -2.7917 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2560 0.5492 -2.2509 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2401 -0.3599 -2.3198 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0734 -1.7565 2.2051 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7419 -0.0311 2.2831 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1525 -0.8212 -2.3717 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6476 0.0130 -2.0085 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2943 0.9112 -2.6839 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4983 2.5760 -0.7502 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8618 1.6239 -0.1443 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5139 1.9956 0.9234 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4515 -0.8895 2.1610 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0781 -3.3177 1.1198 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7406 -0.0249 2.3741 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3631 1.4132 1.4518 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3685 0.7933 3.6757 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0215 0.3677 4.1304 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7025 1.9172 3.3537 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8253 -0.0547 -0.5343 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5879 -0.7775 0.6238 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5394 1.6166 -1.6547 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9386 2.5969 -2.0423 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2510 2.6706 -0.4183 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9955 2.0785 0.0246 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2176 1.6496 -1.6812 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4700 0.4353 -0.4231 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9999 -4.6263 -0.9671 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9496 -4.4032 0.4470 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6828 -3.9311 0.5172 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 70 1 0 0 0 0 2 25 2 0 0 0 0 3 26 2 0 0 0 0 4 33 1 0 0 0 0 4 34 1 0 0 0 0 5 32 1 0 0 0 0 5 37 1 0 0 0 0 6 37 2 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 12 1 0 0 0 0 7 19 1 0 0 0 0 8 9 1 0 0 0 0 8 14 1 0 0 0 0 8 39 1 0 0 0 0 9 11 1 0 0 0 0 9 17 1 0 0 0 0 9 21 1 0 0 0 0 10 16 1 0 0 0 0 10 20 1 0 0 0 0 10 22 1 0 0 0 0 11 13 1 0 0 0 0 11 15 1 0 0 0 0 11 40 1 0 0 0 0 12 13 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 14 18 1 0 0 0 0 14 45 1 0 0 0 0 15 25 1 0 0 0 0 15 27 1 0 0 0 0 15 28 1 0 0 0 0 16 18 1 0 0 0 0 16 24 2 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 26 1 0 0 0 0 20 53 1 0 0 0 0 20 54 1 0 0 0 0 21 55 1 0 0 0 0 21 56 1 0 0 0 0 21 57 1 0 0 0 0 22 58 1 0 0 0 0 22 59 1 0 0 0 0 22 60 1 0 0 0 0 23 25 1 0 0 0 0 23 61 1 0 0 0 0 23 62 1 0 0 0 0 24 26 1 0 0 0 0 24 29 1 0 0 0 0 27 63 1 0 0 0 0 27 64 1 0 0 0 0 27 65 1 0 0 0 0 28 66 1 0 0 0 0 28 67 1 0 0 0 0 28 68 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 29 69 1 0 0 0 0 30 32 1 0 0 0 0 30 71 1 0 0 0 0 30 72 1 0 0 0 0 31 73 1 0 0 0 0 31 74 1 0 0 0 0 31 75 1 0 0 0 0 32 33 1 0 0 0 0 32 76 1 0 0 0 0 33 34 1 0 0 0 0 33 77 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 35 78 1 0 0 0 0 35 79 1 0 0 0 0 35 80 1 0 0 0 0 36 81 1 0 0 0 0 36 82 1 0 0 0 0 36 83 1 0 0 0 0 37 38 1 0 0 0 0 38 84 1 0 0 0 0 38 85 1 0 0 0 0 38 86 1 0 0 0 0

回顶

4. 国际命名与标识

4.1 IUPAC Name

[(1S,3R)-1-[(2R)-3,3-dimethyloxiran-2-yl]-3-[(5R,8S,9S,10S,11S,14R)-11-hydroxy-4,4,8,10,14-pentamethyl-3,16-dioxo-2,5,6,7,9,11,12,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl] acetate

4.2 InChl

InChI=1S/C32H48O6/c1-17(14-22(37-18(2)33)27-29(5,6)38-27)25-19-15-20(34)26-30(7)12-11-24(36)28(3,4)23(30)10-13-31(26,8)32(19,9)16-21(25)35/h17,20,22-23,26-27,34H,10-16H2,1-9H3/t17-,20+,22+,23+,26+,27-,30+,31+,32+/m1/s1

4.3 InChlKey

KOOCQNIPRJEMDH-QSKXMHMESA-N

4.4 Canonical SMILES

CC(CC(C1C(O1)(C)C)OC(=O)C)C2=C3CC(C4C5(CCC(=O)C(C5CCC4(C3(CC2=O)C)C)(C)C)C)O

4.5 lsomeric SMILES

C[C@H](C[C@@H]([C@@H]1C(O1)(C)C)OC(=O)C)C2=C3C[C@@H]([C@H]4[C@]5(CCC(=O)C([C@@H]5CC[C@@]4([C@]3(CC2=O)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 38 42 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -0.828252 2.38933 0 0
M  V30 2 C -0.828252 1.4336 0 0
M  V30 3 C -1.65594 0.955732 0 0
M  V30 4 C -2.48363 1.4336 0 0
M  V30 5 C -2.48363 2.38933 0 0
M  V30 6 C -2.9615 3.21702 0 0
M  V30 7 O -2.00576 3.21702 0 0
M  V30 8 C -3.43936 4.04471 0 0
M  V30 9 C -3.91723 3.21702 0 0
M  V30 10 O -3.31132 0.955732 0 0
M  V30 11 C -4.13901 1.4336 0 0
M  V30 12 O -4.13901 2.38933 0 0
M  V30 13 C -4.9667 0.955732 0 0
M  V30 14 C -0.000562984 0.955732 0 0
M  V30 15 C 0.827987 1.43412 0 0
M  V30 16 C 0.828004 2.39085 0 0
M  V30 17 C 1.65655 2.86924 0 0
M  V30 18 C 2.48458 2.39117 0 0
M  V30 19 C 3.31313 2.86955 0 0
M  V30 20 C 3.31286 3.82579 0 0
M  V30 21 C 4.14112 4.30367 0 0
M  V30 22 C 4.96965 3.82532 0 0
M  V30 23 O 5.81547 4.31381 0 0
M  V30 24 C 4.96993 2.86908 0 0
M  V30 25 C 4.14167 2.3912 0 0
M  V30 26 C 4.14165 1.43446 0 0
M  V30 27 C 3.3131 0.956081 0 0
M  V30 28 C 2.48457 1.43443 0 0
M  V30 29 C 1.65602 0.956052 0 0
M  V30 30 C 0.828031 -0.478064 0 0
M  V30 31 C 0 -0 0 0
M  V30 32 O -0.845816 -0.488493 0 0
M  V30 33 C 3.34779 -0.0206926 0 0
M  V30 34 C 2.48455 0.45769 0 0
M  V30 35 C 5.81581 2.38071 0 0
M  V30 36 C 5.81595 3.35721 0 0
M  V30 37 C 2.46725 3.35793 0 0
M  V30 38 O 1.65655 3.84598 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 14
M  V30 4 1 3 4
M  V30 5 1 4 5
M  V30 6 1 4 10
M  V30 7 1 5 7
M  V30 8 1 5 6
M  V30 9 1 6 7
M  V30 10 1 6 8
M  V30 11 1 6 9
M  V30 12 1 10 11
M  V30 13 2 11 12
M  V30 14 1 11 13
M  V30 15 1 14 31
M  V30 16 2 14 15
M  V30 17 1 15 29
M  V30 18 1 15 16
M  V30 19 1 16 17
M  V30 20 1 17 18
M  V30 21 1 17 38
M  V30 22 1 18 28
M  V30 23 1 18 19
M  V30 24 1 19 25
M  V30 25 1 19 20
M  V30 26 1 19 37
M  V30 27 1 20 21
M  V30 28 1 21 22
M  V30 29 2 22 23
M  V30 30 1 22 24
M  V30 31 1 24 25
M  V30 32 1 24 35
M  V30 33 1 24 36
M  V30 34 1 25 26
M  V30 35 1 26 27
M  V30 36 1 27 28
M  V30 37 1 28 29
M  V30 38 1 28 34
M  V30 39 1 29 30
M  V30 40 1 29 33
M  V30 41 1 30 31
M  V30 42 2 31 32
M  V30 END BOND
M  V30 END CTAB
M  END

回顶

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

回顶

6. 相关药材

中文名称	英文名称	拉丁文名称
天山雪莲	Saussureae Involucratae Herba	-
泽泻	rhizome of Oriental Waterplantain	Rhizoma Alismatis

回顶

7. 相关靶点

基因靶点

靶点位置

参考文献

回顶

8. 相关疾病

疾病名称

疾病类型