CAS号:19885-10-0-泽泻醇A - Alisol A-科华智慧

1. 主信息

英文名:	Alisol A
中文名:	泽泻醇A
CAS编号:	19885-10-0
化学分子式：	C₃₀H₅₀O₅
化学分子量：	490.7 g/mol
SMILES：	CC(CC(C(C(C)(C)O)O)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：	alisol A

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%	550	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 85 88 0 1 0 0 0 0 0999 V2000 1.2339 -1.0303 -2.6083 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2371 -0.8899 -1.2174 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3109 -0.5569 -1.4819 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9581 0.4166 -0.7544 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7953 -1.6807 0.8304 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3949 0.5883 0.8800 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8126 -0.3747 -0.3085 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3890 -0.5382 -0.5605 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1677 0.4014 1.1722 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2163 -0.0892 0.6958 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2149 0.2945 2.1761 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9606 -0.0750 -1.5857 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5071 -0.5007 1.9835 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9523 0.6422 -0.1022 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7435 -0.4283 0.6397 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9263 0.2742 -1.7729 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7649 1.4594 2.1398 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5530 -0.1120 -1.3267 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6817 2.0695 0.4543 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6146 -2.0486 -0.8840 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9485 1.5239 0.0641 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5661 -1.0031 1.7005 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0285 2.0104 1.4764 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4279 0.5814 -1.7373 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2166 -0.3278 -0.8179 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1120 -1.8032 1.2266 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5413 0.6341 1.4291 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9465 2.0064 -0.9294 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3734 1.6303 -0.4670 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7858 3.5143 -1.1525 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6107 0.1205 -0.2665 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.0557 -0.1812 0.1836 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.4312 -1.6752 0.3728 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5890 -2.3459 1.4622 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3924 -2.5067 -0.9139 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5022 -1.3768 0.0150 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1927 1.0081 0.6980 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6247 -0.2339 2.9285 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4735 1.2433 2.6654 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2206 0.9058 -1.9952 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1428 -0.3249 2.8586 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2797 -1.5725 1.9775 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4100 1.2365 -1.8541 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7054 -0.2550 -2.7083 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0816 2.2854 2.3510 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0056 1.0333 3.1219 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8837 -1.1534 -1.2200 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0654 0.2550 -2.2225 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6806 2.2031 0.0383 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9833 2.4329 -0.3051 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6192 2.7628 1.2986 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6315 -2.2668 -1.2182 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3991 -2.6815 -0.0172 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9717 -2.3967 -1.6958 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2380 -1.8169 1.0486 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1701 -1.1999 2.7005 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6574 -1.0954 1.7821 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0397 3.1018 1.5463 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9183 1.6198 1.9808 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5932 1.6109 -1.3983 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8415 0.5133 -2.7499 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6299 -2.6324 0.7064 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1919 -1.9832 1.1574 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8478 -1.8755 2.2867 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3714 1.6422 1.0334 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2670 0.6384 2.4891 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6199 0.4475 1.3640 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7753 1.5292 -1.9006 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9203 -1.8976 -2.3004 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0590 2.0013 -1.2407 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6345 2.1685 0.4531 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0614 4.0943 -0.2656 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7547 3.7681 -1.4228 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4348 3.8452 -1.9708 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9260 -0.2664 0.4936 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2361 0.3444 1.1300 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8219 -0.1422 -2.1969 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7493 0.0803 -1.6409 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5417 -2.4500 1.1626 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9796 -3.3431 1.6956 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6275 -1.7730 2.3956 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3752 -2.6921 -1.2670 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8572 -3.4855 -0.7412 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9734 -2.0444 -1.7179 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8307 -1.2081 1.6797 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 69 1 0 0 0 0 2 25 2 0 0 0 0 3 31 1 0 0 0 0 3 77 1 0 0 0 0 4 32 1 0 0 0 0 4 78 1 0 0 0 0 5 33 1 0 0 0 0 5 85 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 36 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 37 1 0 0 0 0 11 13 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 18 1 0 0 0 0 12 40 1 0 0 0 0 13 41 1 0 0 0 0 13 42 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 43 1 0 0 0 0 16 44 1 0 0 0 0 17 23 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 19 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 23 1 0 0 0 0 21 28 1 0 0 0 0 22 55 1 0 0 0 0 22 56 1 0 0 0 0 22 57 1 0 0 0 0 23 58 1 0 0 0 0 23 59 1 0 0 0 0 24 25 1 0 0 0 0 24 60 1 0 0 0 0 24 61 1 0 0 0 0 26 62 1 0 0 0 0 26 63 1 0 0 0 0 26 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 29 1 0 0 0 0 28 30 1 0 0 0 0 28 68 1 0 0 0 0 29 31 1 0 0 0 0 29 70 1 0 0 0 0 29 71 1 0 0 0 0 30 72 1 0 0 0 0 30 73 1 0 0 0 0 30 74 1 0 0 0 0 31 32 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 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

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4. 国际命名与标识

4.1 IUPAC Name

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

4.2 InChl

InChI=1S/C30H50O5/c1-17(15-21(32)25(34)27(4,5)35)18-9-13-29(7)19(18)16-20(31)24-28(6)12-11-23(33)26(2,3)22(28)10-14-30(24,29)8/h17,20-22,24-25,31-32,34-35H,9-16H2,1-8H3/t17-,20+,21+,22+,24+,25-,28+,29+,30+/m1/s1

4.3 InChlKey

HNOSJVWYGXOFRP-UNPOXIGHSA-N

4.4 Canonical SMILES

CC(CC(C(C(C)(C)O)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)O)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 35 38 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -1.64708 -1.90379 0 0
M  V30 2 C -0.823264 -1.42785 0 0
M  V30 3 C 0.000823896 -1.90332 0 0
M  V30 4 C 0.00109559 -2.85474 0 0
M  V30 5 C 0.825184 -3.33021 0 0
M  V30 6 C 1.649 -2.85427 0 0
M  V30 7 C 2.60042 -2.854 0 0
M  V30 8 C 2.12494 -3.67809 0 0
M  V30 9 O 1.64873 -1.90285 0 0
M  V30 10 O 0.825455 -4.28163 0 0
M  V30 11 O -0.822721 -3.33068 0 0
M  V30 12 C -0.823536 -0.47643 0 0
M  V30 13 C -1.6485 -0.000470762 0 0
M  V30 14 C -2.47319 -0.476901 0 0
M  V30 15 C -3.29815 -0.000941854 0 0
M  V30 16 C -3.29842 0.95087 0 0
M  V30 17 C -4.12338 1.42683 0 0
M  V30 18 C -4.9475 0.950399 0 0
M  V30 19 C -5.77188 1.42636 0 0
M  V30 20 C -5.77215 2.37875 0 0
M  V30 21 O -6.61618 2.86556 0 0
M  V30 22 C -4.94804 2.85518 0 0
M  V30 23 C -4.12366 2.37922 0 0
M  V30 24 C -3.29897 2.85565 0 0
M  V30 25 C -2.474 2.37969 0 0
M  V30 26 C -2.47373 1.4273 0 0
M  V30 27 C -1.64877 0.951341 0 0
M  V30 28 C -0.000271809 0.951811 0 0
M  V30 29 C 0 0 0 0
M  V30 30 C -1.64933 2.90006 0 0
M  V30 31 C -1.63004 1.9147 0 0
M  V30 32 C -4.94832 3.82953 0 0
M  V30 33 C -5.79186 3.34236 0 0
M  V30 34 C -4.12311 0.452469 0 0
M  V30 35 O -4.14183 -0.48837 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 12
M  V30 4 1 3 4
M  V30 5 1 4 5
M  V30 6 1 4 11
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 12 29
M  V30 13 2 12 13
M  V30 14 1 13 27
M  V30 15 1 13 14
M  V30 16 1 14 15
M  V30 17 1 15 16
M  V30 18 1 15 35
M  V30 19 1 16 26
M  V30 20 1 16 17
M  V30 21 1 17 23
M  V30 22 1 17 18
M  V30 23 1 17 34
M  V30 24 1 18 19
M  V30 25 1 19 20
M  V30 26 2 20 21
M  V30 27 1 20 22
M  V30 28 1 22 23
M  V30 29 1 22 32
M  V30 30 1 22 33
M  V30 31 1 23 24
M  V30 32 1 24 25
M  V30 33 1 25 26
M  V30 34 1 26 27
M  V30 35 1 26 31
M  V30 36 1 27 28
M  V30 37 1 27 30
M  V30 38 1 28 29
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