CAS号:18674-16-3-泽泻醇A-24-醋酸酯;24-乙酰泽泻醇A;

1. 主信息

英文名:	alisol A 24-acetate
中文名:	泽泻醇A-24-醋酸酯;24-乙酰泽泻醇A;
CAS编号:	18674-16-3
化学分子式：	C₃₂H₅₂O₆
化学分子量：	532.8 g/mol
SMILES：	CC(CC(C(C(C)(C)O)OC(=O)C)O)C1=C2CC(C3C4(CCC(=O)C(C4CCC3(C2(CC1)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：	24-acetylalisol A alisol A 24-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%	700	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 90 93 0 1 0 0 0 0 0999 V2000 1.9362 0.4083 2.8302 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9149 -0.1510 1.3573 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7323 0.4555 1.6142 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3477 -0.3679 0.6311 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7593 2.1978 1.5639 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0994 -1.2782 -1.3546 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9891 -0.0596 -0.9991 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4989 0.4066 0.4308 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0736 0.2589 0.6932 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4689 0.4031 -1.1809 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8689 0.1513 -0.6561 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8698 0.5431 -2.1401 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5738 -0.1466 1.5684 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2505 1.0547 -1.7203 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3432 -0.1740 -0.0401 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4246 0.2440 -0.5176 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4560 -0.9845 1.5416 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2441 -0.1782 -2.4324 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0834 0.1654 1.3480 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0733 -1.6201 -1.1020 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4960 1.5238 1.5043 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3074 -1.0079 -0.4545 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2617 1.9409 -1.2028 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3006 -1.1692 -1.9412 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9095 -1.4506 1.3927 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8385 -0.4021 0.8135 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0969 -0.5900 -1.6317 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9872 1.6735 -0.6175 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2793 -1.7908 0.3570 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7226 -1.3518 0.0168 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0618 -3.2926 0.1405 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0166 0.1424 0.2550 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.4751 0.5060 -0.0945 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.9063 1.9767 0.1496 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0313 3.0193 -0.5546 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3818 2.2070 -0.1903 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1020 -1.2073 -0.1331 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9606 -2.0560 0.7550 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3440 1.4933 0.4470 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7065 -0.8686 -1.0242 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3691 1.3653 -2.6572 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0146 -0.2143 -2.9226 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6971 -1.2315 1.6522 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1637 2.0837 -1.3537 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8796 1.0982 -2.6165 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8211 -1.8380 1.2790 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2609 -0.7909 2.6038 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4420 -0.6501 -3.1425 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7470 0.6108 -3.0081 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1080 1.2279 1.5441 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5012 -0.3688 2.1042 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0747 -2.0064 -0.9122 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7985 -1.9769 -2.0997 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4151 -2.1287 -0.3924 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4027 2.4341 0.9033 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5194 1.4700 1.8822 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8743 1.6694 2.3913 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8079 2.1891 -1.1733 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6576 2.3977 -2.1145 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7168 2.4537 -0.3523 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0183 -2.1870 -2.2292 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2699 -0.9365 -2.3917 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9572 -2.3263 0.7347 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2945 -1.7687 2.3682 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8531 -0.2035 -2.6267 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7856 -1.6403 -1.5927 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1886 -0.5808 -1.5281 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7585 2.1326 -1.5849 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0796 1.6734 -0.5178 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6096 2.3357 0.1632 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1163 -1.6115 1.4249 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3707 -0.0016 3.5068 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9751 -1.6183 -1.0169 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3816 -1.9505 0.6594 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3243 -3.6043 -0.8761 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0202 -3.5751 0.3297 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6920 -3.8673 0.8283 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3568 0.7552 -0.3684 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5671 0.3434 -1.1768 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7672 0.4947 1.7167 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9972 2.9804 -0.1962 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0338 2.8708 -1.6390 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3846 4.0355 -0.3444 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0399 1.5902 0.4314 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5861 1.9893 -1.2434 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6716 3.2456 0.0078 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0405 3.1088 1.7565 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3301 -2.6587 1.4135 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5651 -2.7287 0.1397 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6315 -1.4207 1.3386 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 72 1 0 0 0 0 2 26 2 0 0 0 0 3 32 1 0 0 0 0 3 80 1 0 0 0 0 4 33 1 0 0 0 0 4 37 1 0 0 0 0 5 34 1 0 0 0 0 5 87 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 20 1 0 0 0 0 8 9 1 0 0 0 0 8 13 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 15 1 0 0 0 0 10 18 1 0 0 0 0 10 23 1 0 0 0 0 11 14 1 0 0 0 0 11 16 1 0 0 0 0 11 40 1 0 0 0 0 12 14 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 19 1 0 0 0 0 13 43 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 15 19 1 0 0 0 0 15 22 2 0 0 0 0 16 26 1 0 0 0 0 16 27 1 0 0 0 0 16 28 1 0 0 0 0 17 25 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 18 24 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 20 52 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 24 1 0 0 0 0 22 29 1 0 0 0 0 23 58 1 0 0 0 0 23 59 1 0 0 0 0 23 60 1 0 0 0 0 24 61 1 0 0 0 0 24 62 1 0 0 0 0 25 26 1 0 0 0 0 25 63 1 0 0 0 0 25 64 1 0 0 0 0 27 65 1 0 0 0 0 27 66 1 0 0 0 0 27 67 1 0 0 0 0 28 68 1 0 0 0 0 28 69 1 0 0 0 0 28 70 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 29 71 1 0 0 0 0 30 32 1 0 0 0 0 30 73 1 0 0 0 0 30 74 1 0 0 0 0 31 75 1 0 0 0 0 31 76 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 79 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 35 81 1 0 0 0 0 35 82 1 0 0 0 0 35 83 1 0 0 0 0 36 84 1 0 0 0 0 36 85 1 0 0 0 0 36 86 1 0 0 0 0 37 38 1 0 0 0 0 38 88 1 0 0 0 0 38 89 1 0 0 0 0 38 90 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

[(3R,4S,6R)-2,4-dihydroxy-6-[(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]-2-methylheptan-3-yl] acetate

4.2 InChl

InChI=1S/C32H52O6/c1-18(16-23(35)27(29(5,6)37)38-19(2)33)20-10-14-31(8)21(20)17-22(34)26-30(7)13-12-25(36)28(3,4)24(30)11-15-32(26,31)9/h18,22-24,26-27,34-35,37H,10-17H2,1-9H3/t18-,22+,23+,24+,26+,27-,30+,31+,32+/m1/s1

4.3 InChlKey

WXHUQVMHWUQNTG-JSWHPQHOSA-N

4.4 Canonical SMILES

CC(CC(C(C(C)(C)O)OC(=O)C)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)O)OC(=O)C)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 38 41 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 1.30389 2.26087 0 0
M  V30 2 C 0.826529 1.43351 0 0
M  V30 3 C -0.128662 1.43324 0 0
M  V30 4 C -0.606494 2.26032 0 0
M  V30 5 C -1.56168 2.26005 0 0
M  V30 6 C -2.03904 1.43269 0 0
M  V30 7 C -2.86613 0.95486 0 0
M  V30 8 C -2.8664 1.91005 0 0
M  V30 9 O -1.56121 0.605608 0 0
M  V30 10 O -2.03952 3.08713 0 0
M  V30 11 C -1.56216 3.91449 0 0
M  V30 12 O -2.03999 4.74157 0 0
M  V30 13 C -0.606966 3.91476 0 0
M  V30 14 O -0.129135 3.08768 0 0
M  V30 15 C 0.826802 0.478319 0 0
M  V30 16 C 1.65504 0.000472629 0 0
M  V30 17 C 2.483 0.478792 0 0
M  V30 18 C 3.31123 0.000945589 0 0
M  V30 19 C 3.3115 -0.95464 0 0
M  V30 20 C 4.13974 -1.43249 0 0
M  V30 21 C 4.96712 -0.954167 0 0
M  V30 22 C 5.79477 -1.43201 0 0
M  V30 23 C 5.79504 -2.38818 0 0
M  V30 24 O 6.64059 -2.87603 0 0
M  V30 25 C 4.96766 -2.8665 0 0
M  V30 26 C 4.14001 -2.38865 0 0
M  V30 27 C 3.31205 -2.86697 0 0
M  V30 28 C 2.48381 -2.38912 0 0
M  V30 29 C 2.48354 -1.43296 0 0
M  V30 30 C 1.65531 -0.955113 0 0
M  V30 31 C 0.000272887 -0.955586 0 0
M  V30 32 C 0 -0 0 0
M  V30 33 C 1.65587 -2.90749 0 0
M  V30 34 C 1.63827 -1.92128 0 0
M  V30 35 C 4.96794 -3.84269 0 0
M  V30 36 C 5.81307 -3.35459 0 0
M  V30 37 C 4.13946 -0.456296 0 0
M  V30 38 O 4.15649 0.48929 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 15
M  V30 4 1 3 4
M  V30 5 1 4 5
M  V30 6 1 4 14
M  V30 7 1 5 6
M  V30 8 1 5 10
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 15 32
M  V30 16 2 15 16
M  V30 17 1 16 30
M  V30 18 1 16 17
M  V30 19 1 17 18
M  V30 20 1 18 19
M  V30 21 1 18 38
M  V30 22 1 19 29
M  V30 23 1 19 20
M  V30 24 1 20 26
M  V30 25 1 20 21
M  V30 26 1 20 37
M  V30 27 1 21 22
M  V30 28 1 22 23
M  V30 29 2 23 24
M  V30 30 1 23 25
M  V30 31 1 25 26
M  V30 32 1 25 35
M  V30 33 1 25 36
M  V30 34 1 26 27
M  V30 35 1 27 28
M  V30 36 1 28 29
M  V30 37 1 29 30
M  V30 38 1 29 34
M  V30 39 1 30 31
M  V30 40 1 30 33
M  V30 41 1 31 32
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
十大功劳叶	leaf of leatherleaf Mahonia	Folium Mahoe
天山雪莲	Saussureae Involucratae Herba	-
泽泻	rhizome of Oriental Waterplantain	Rhizoma Alismatis
炙草	Prepared Root of Ural Licorice	Radix Glycyrrhizae Praeparata

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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