CAS号:26575-95-1-23-乙酰泽泻醇B - alisol B 23-acetate-科华智慧

1. 主信息

英文名:	alisol B 23-acetate
中文名:	23-乙酰泽泻醇B
CAS编号:	26575-95-1
化学分子式：	C₃₂H₅₀O₅
化学分子量：	514.7 g/mol
SMILES：	CC(CC(C1C(O1)(C)C)OC(=O)C)C2=C3CC(C4C5(CCC(=O)C(C5CCC4(C3(CC2)C)C)(C)C)C)O
来源：	东方泽泻
结构类型：	三萜类
其它名称或标识：	23-acetylalisol B alisol B 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	20mg	HPLC≥98%	200	点击购买	-20℃,避光	现货	-

回顶

3. 结构

3.1 二维结构

3.2 三维结构

-1 -2 -3 87 91 0 1 0 0 0 0 0999 V2000 1.5030 -2.7133 -0.5228 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4881 -1.3340 -0.0037 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1217 -0.2136 1.5563 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1677 -1.7043 -0.4083 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2731 -2.1107 1.8633 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5900 1.1008 -0.0143 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0439 -0.4095 0.1507 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6263 -0.6754 0.1240 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0306 1.2125 0.3291 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4303 0.6432 0.4059 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4067 2.0535 0.9153 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1951 -1.3439 -0.7731 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7217 1.4921 1.4582 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7493 0.2504 -0.5446 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9666 0.4471 0.6333 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1516 -1.2492 -1.2227 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6034 2.5838 -0.0312 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3192 -1.1785 -0.5748 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8398 1.5442 -1.4969 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8958 -1.7548 1.2189 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7706 0.8426 -1.1800 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3337 0.8945 1.8045 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8759 2.2930 -0.8291 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6438 -1.0213 -1.4902 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4493 -0.7174 -0.2439 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7283 1.7009 0.1477 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3675 0.2110 2.1010 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7729 0.2425 -2.1026 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2219 0.3998 -1.5878 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6412 0.8744 -3.4925 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4944 -0.3243 -0.2602 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.9351 -0.1987 0.1429 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.4196 1.0093 0.8704 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4718 2.1103 1.1666 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8491 1.4012 0.9048 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3592 -2.4793 0.6998 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6986 -3.8791 0.2857 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7582 -0.6821 1.1750 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3768 1.2341 -0.5174 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8247 2.3909 1.7762 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6351 2.9816 0.3740 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4318 -1.1563 -1.8249 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5237 0.9060 2.3626 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3449 2.3382 1.7691 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6100 -0.8117 -2.0680 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9531 -2.3270 -1.2757 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0552 3.2207 -0.6265 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8409 3.1775 0.8604 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6225 -1.6554 0.3665 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8338 -1.7479 -1.3560 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7512 2.6272 -1.6262 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1383 1.0840 -2.1988 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8382 1.2871 -1.8518 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2695 -2.6403 1.0879 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6903 -1.3687 2.2225 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9210 -2.1315 1.2044 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0228 -0.0847 2.1344 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0578 1.6412 2.5008 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4229 0.8887 1.9454 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9180 2.9389 -1.7107 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7591 2.4864 -0.2134 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7781 -0.1787 -2.1788 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0678 -1.9026 -1.9847 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8122 1.5693 0.2501 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4450 2.5908 0.7192 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5345 1.9053 -0.9116 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0962 1.0600 2.7370 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4524 0.0796 2.1956 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9127 -0.6838 2.5290 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5758 -0.8274 -2.2301 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2103 -2.9266 0.3796 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4928 1.4588 -1.5114 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8909 -0.0244 -2.3500 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2746 0.3436 -4.2121 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9504 1.9251 -3.5017 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6096 0.8179 -3.8583 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8221 0.0793 0.5040 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6244 -0.7518 -0.4807 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2998 2.7235 0.2768 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8804 2.7724 1.9392 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5054 1.7702 1.5493 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1278 1.7865 1.8913 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0528 2.1795 0.1622 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5059 0.5528 0.6836 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8477 -4.4950 1.1773 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6235 -3.8787 -0.2963 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8765 -4.3025 -0.2967 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 71 1 0 0 0 0 2 25 2 0 0 0 0 3 32 1 0 0 0 0 3 33 1 0 0 0 0 4 31 1 0 0 0 0 4 36 1 0 0 0 0 5 36 2 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 38 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 39 1 0 0 0 0 11 13 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 18 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 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 45 1 0 0 0 0 16 46 1 0 0 0 0 17 23 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 20 54 1 0 0 0 0 20 55 1 0 0 0 0 20 56 1 0 0 0 0 21 23 1 0 0 0 0 21 28 1 0 0 0 0 22 57 1 0 0 0 0 22 58 1 0 0 0 0 22 59 1 0 0 0 0 23 60 1 0 0 0 0 23 61 1 0 0 0 0 24 25 1 0 0 0 0 24 62 1 0 0 0 0 24 63 1 0 0 0 0 26 64 1 0 0 0 0 26 65 1 0 0 0 0 26 66 1 0 0 0 0 27 67 1 0 0 0 0 27 68 1 0 0 0 0 27 69 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 28 70 1 0 0 0 0 29 31 1 0 0 0 0 29 72 1 0 0 0 0 29 73 1 0 0 0 0 30 74 1 0 0 0 0 30 75 1 0 0 0 0 30 76 1 0 0 0 0 31 32 1 0 0 0 0 31 77 1 0 0 0 0 32 33 1 0 0 0 0 32 78 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 34 79 1 0 0 0 0 34 80 1 0 0 0 0 34 81 1 0 0 0 0 35 82 1 0 0 0 0 35 83 1 0 0 0 0 35 84 1 0 0 0 0 36 37 1 0 0 0 0 37 85 1 0 0 0 0 37 86 1 0 0 0 0 37 87 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-oxo-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]butyl] acetate

4.2 InChl

InChI=1S/C32H50O5/c1-18(16-23(36-19(2)33)27-29(5,6)37-27)20-10-14-31(8)21(20)17-22(34)26-30(7)13-12-25(35)28(3,4)24(30)11-15-32(26,31)9/h18,22-24,26-27,34H,10-17H2,1-9H3/t18-,22+,23+,24+,26+,27-,30+,31+,32+/m1/s1

4.3 InChlKey

NLOAQXKIIGTTRE-JSWHPQHOSA-N

4.4 Canonical SMILES

CC(CC(C1C(O1)(C)C)OC(=O)C)C2=C3CC(C4C5(CCC(=O)C(C5CCC4(C3(CC2)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)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 37 41 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -1.30538 2.26001 0 0
M  V30 2 C -0.827782 1.43279 0 0
M  V30 3 C -1.30538 0.605567 0 0
M  V30 4 C -2.26057 0.605567 0 0
M  V30 5 C -2.73816 1.43279 0 0
M  V30 6 C -3.56538 1.91038 0 0
M  V30 7 O -2.73816 2.38798 0 0
M  V30 8 C -4.3926 2.38798 0 0
M  V30 9 C -4.3926 1.43279 0 0
M  V30 10 O -2.73816 -0.221653 0 0
M  V30 11 C -3.69335 -0.221653 0 0
M  V30 12 O -4.17095 0.605567 0 0
M  V30 13 C -4.17095 -1.04887 0 0
M  V30 14 C -0.000562664 0.955191 0 0
M  V30 15 C 0.827518 1.4333 0 0
M  V30 16 C 0.827534 2.3895 0 0
M  V30 17 C 1.65561 2.86761 0 0
M  V30 18 C 2.48318 2.38982 0 0
M  V30 19 C 3.31126 2.86793 0 0
M  V30 20 C 3.31098 3.82362 0 0
M  V30 21 C 4.13877 4.30123 0 0
M  V30 22 C 4.96684 3.82315 0 0
M  V30 23 O 5.81224 4.31124 0 0
M  V30 24 C 4.96711 2.86745 0 0
M  V30 25 C 4.13932 2.38984 0 0
M  V30 26 C 4.1393 1.43365 0 0
M  V30 27 C 3.31122 0.955539 0 0
M  V30 28 C 2.48316 1.43362 0 0
M  V30 29 C 1.65508 0.95551 0 0
M  V30 30 C 0.827562 -0.477793 0 0
M  V30 31 C 0 -0 0 0
M  V30 32 C 3.34589 -0.0206809 0 0
M  V30 33 C 2.48314 0.457431 0 0
M  V30 34 C 5.81252 2.37936 0 0
M  V30 35 C 5.81266 3.35531 0 0
M  V30 36 C 2.46585 3.35602 0 0
M  V30 37 O 1.65561 3.8438 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 37
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 36
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 34
M  V30 33 1 24 35
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 33
M  V30 39 1 29 30
M  V30 40 1 29 32
M  V30 41 1 30 31
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

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