CAS号:155521-45-2-泽泻醇F - alisol F-科华智慧

1. 主信息

英文名:	alisol F
中文名:	泽泻醇F
CAS编号:	155521-45-2
化学分子式：	C₃₀H₄₈O₅
化学分子量：	488.7 g/mol
SMILES：	CC1CC(OC2C1=C3CC(C4C5(CCC(=O)C(C5CCC4(C3(C2)C)C)(C)C)C)O)C(C(C)(C)O)O
来源：	-
结构类型：	三萜类
其它名称或标识：	alisol F

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%	1120	点击购买	2-8℃	现货	-
科华智慧	20mg	HPLC≥98%	2240	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 83 87 0 1 0 0 0 0 0999 V2000 2.2818 3.1113 -0.9056 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7887 -0.4794 -0.0856 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3208 0.0070 0.8909 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1893 0.3971 -1.2431 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6038 -2.2365 -0.2506 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0694 -0.4994 -0.2600 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0678 0.6645 -0.6792 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5953 0.4649 -0.2362 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3275 -0.2677 -1.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9055 -1.0416 0.0793 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6459 -1.9023 -0.6345 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4578 2.0776 -0.3737 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8248 1.1149 -0.6364 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1560 -1.9603 -0.8827 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4985 -1.1794 -0.5273 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4196 -1.3764 0.2876 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9946 1.2796 1.0239 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0481 2.2767 -0.9592 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8480 -0.4716 1.2893 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4330 -0.3103 0.3192 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9766 1.0871 0.0444 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4618 0.9877 -1.4244 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2626 -0.3787 -2.5467 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2286 0.7575 1.7703 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1029 -0.1691 0.9481 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8209 2.2104 0.5601 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1642 -1.7772 -0.9987 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5610 -2.5513 1.2817 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2953 1.8834 0.2536 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6671 0.4289 0.5962 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5849 2.4355 2.0543 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0901 0.1126 0.1562 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.5260 -1.3542 0.3955 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5308 -1.7023 1.8897 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9092 -1.6388 -0.1963 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1182 0.6137 -1.7746 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4640 -1.2438 1.0620 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1615 -2.3248 -1.5183 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4077 -2.6157 0.1663 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4132 2.2336 0.7094 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4762 -3.0017 -0.7654 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3666 -1.6877 -1.9230 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1478 -2.0461 0.0429 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0517 -1.6026 -1.3768 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1705 1.2966 1.7460 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1695 2.3289 0.7550 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1071 2.4125 -2.0460 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3656 3.2162 -0.5751 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3833 0.4553 1.6360 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7739 -0.5715 1.8553 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2045 -1.2934 1.6196 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3315 -0.5638 1.3813 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3484 0.3551 -2.3107 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5259 1.0499 -1.1857 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1803 2.0001 -1.7245 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1089 -1.4097 -2.8789 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5228 0.2335 -2.9958 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2060 -0.0464 -3.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9196 0.2041 2.6649 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8328 1.6037 2.1167 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5721 3.1438 0.0412 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1666 -0.9891 -1.7533 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2167 -2.0038 -0.7886 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7328 -2.6746 -1.4540 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0945 -3.4636 0.8957 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6158 -2.7747 1.4822 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0989 -2.3197 2.2483 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8908 3.9633 -0.6474 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4388 2.0559 -0.8216 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9591 2.5805 0.7788 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5732 0.2696 1.6765 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5377 2.6955 2.2463 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8214 1.5494 2.6525 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2043 3.2611 2.4209 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7897 0.7869 0.6647 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5805 -0.2028 -1.7076 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8964 -2.7232 2.0514 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5202 -1.6801 2.3106 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1668 -1.0172 2.4593 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6703 -0.9761 0.2284 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2124 -2.6754 -0.0079 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9099 -1.5190 -1.2854 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8853 -3.1508 -0.0758 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 68 1 0 0 0 0 2 20 1 0 0 0 0 2 30 1 0 0 0 0 3 25 2 0 0 0 0 4 32 1 0 0 0 0 4 76 1 0 0 0 0 5 33 1 0 0 0 0 5 83 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 17 1 0 0 0 0 8 22 1 0 0 0 0 9 13 1 0 0 0 0 9 15 1 0 0 0 0 9 23 1 0 0 0 0 10 14 1 0 0 0 0 10 16 1 0 0 0 0 10 37 1 0 0 0 0 11 14 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 18 1 0 0 0 0 13 21 2 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 20 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 25 1 0 0 0 0 16 27 1 0 0 0 0 16 28 1 0 0 0 0 17 24 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 21 1 0 0 0 0 20 52 1 0 0 0 0 21 26 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 22 55 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 23 58 1 0 0 0 0 24 25 1 0 0 0 0 24 59 1 0 0 0 0 24 60 1 0 0 0 0 26 29 1 0 0 0 0 26 31 1 0 0 0 0 26 61 1 0 0 0 0 27 62 1 0 0 0 0 27 63 1 0 0 0 0 27 64 1 0 0 0 0 28 65 1 0 0 0 0 28 66 1 0 0 0 0 28 67 1 0 0 0 0 29 30 1 0 0 0 0 29 69 1 0 0 0 0 29 70 1 0 0 0 0 30 32 1 0 0 0 0 30 71 1 0 0 0 0 31 72 1 0 0 0 0 31 73 1 0 0 0 0 31 74 1 0 0 0 0 32 33 1 0 0 0 0 32 75 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 34 77 1 0 0 0 0 34 78 1 0 0 0 0 34 79 1 0 0 0 0 35 80 1 0 0 0 0 35 81 1 0 0 0 0 35 82 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(1S,2R,4S,6S,8R,12S,13S,14S,19R)-6-[(1R)-1,2-dihydroxy-2-methylpropyl]-12-hydroxy-1,2,8,14,18,18-hexamethyl-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicos-9-en-17-one

4.2 InChl

InChI=1S/C30H48O5/c1-16-13-19(25(33)27(4,5)34)35-20-15-30(8)17(23(16)20)14-18(31)24-28(6)11-10-22(32)26(2,3)21(28)9-12-29(24,30)7/h16,18-21,24-25,31,33-34H,9-15H2,1-8H3/t16-,18+,19+,20+,21+,24+,25-,28+,29+,30+/m1/s1

4.3 InChlKey

YNKJSQIXVXWFBK-SLGDLKFASA-N

4.4 Canonical SMILES

CC1CC(OC2C1=C3CC(C4C5(CCC(=O)C(C5CCC4(C3(C2)C)C)(C)C)C)O)C(C(C)(C)O)O

4.5 lsomeric SMILES

C[C@@H]1C[C@H](O[C@@H]2C1=C3C[C@@H]([C@H]4[C@]5(CCC(=O)C([C@@H]5CC[C@@]4([C@]3(C2)C)C)(C)C)C)O)[C@H](C(C)(C)O)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 35 39 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 1.66578 2.85509 0 0
M  V30 2 C 0.817052 2.36409 0 0
M  V30 3 C -0.00192342 2.83597 0 0
M  V30 4 C -0.820072 2.36266 0 0
M  V30 5 O -0.819245 1.41747 0 0
M  V30 6 C -0.000270031 0.945585 0 0
M  V30 7 C 0.817878 1.4189 0 0
M  V30 8 C 1.63744 0.946052 0 0
M  V30 9 C 2.45674 1.41937 0 0
M  V30 10 C 3.2763 0.94652 0 0
M  V30 11 C 3.27657 0.000935692 0 0
M  V30 12 C 4.09614 -0.471909 0 0
M  V30 13 C 4.91486 0.00140354 0 0
M  V30 14 C 5.73385 -0.471442 0 0
M  V30 15 C 5.73412 -1.4176 0 0
M  V30 16 O 6.57871 -1.90474 0 0
M  V30 17 C 4.9154 -1.89091 0 0
M  V30 18 C 4.09641 -1.41807 0 0
M  V30 19 C 3.27711 -1.89138 0 0
M  V30 20 C 2.45755 -1.41854 0 0
M  V30 21 C 2.45728 -0.472377 0 0
M  V30 22 C 1.63771 0.000467682 0 0
M  V30 23 C 0 -0 0 0
M  V30 24 C 1.63827 -1.94953 0 0
M  V30 25 C 1.61303 -0.960104 0 0
M  V30 26 C 4.91568 -2.86591 0 0
M  V30 27 C 5.75978 -2.37841 0 0
M  V30 28 C 4.09586 0.503091 0 0
M  V30 29 O 4.12054 1.43427 0 0
M  V30 30 C -1.66966 2.85218 0 0
M  V30 31 C -1.67051 3.8327 0 0
M  V30 32 C -2.16152 4.68142 0 0
M  V30 33 C -2.65103 3.83184 0 0
M  V30 34 O -0.821787 4.3237 0 0
M  V30 35 O -2.51838 2.36117 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 7
M  V30 3 1 2 3
M  V30 4 1 3 4
M  V30 5 1 4 5
M  V30 6 1 4 30
M  V30 7 1 5 6
M  V30 8 1 6 23
M  V30 9 1 6 7
M  V30 10 2 7 8
M  V30 11 1 8 22
M  V30 12 1 8 9
M  V30 13 1 9 10
M  V30 14 1 10 11
M  V30 15 1 10 29
M  V30 16 1 11 21
M  V30 17 1 11 12
M  V30 18 1 12 18
M  V30 19 1 12 13
M  V30 20 1 12 28
M  V30 21 1 13 14
M  V30 22 1 14 15
M  V30 23 2 15 16
M  V30 24 1 15 17
M  V30 25 1 17 18
M  V30 26 1 17 26
M  V30 27 1 17 27
M  V30 28 1 18 19
M  V30 29 1 19 20
M  V30 30 1 20 21
M  V30 31 1 21 22
M  V30 32 1 21 25
M  V30 33 1 22 23
M  V30 34 1 22 24
M  V30 35 1 30 31
M  V30 36 1 30 35
M  V30 37 1 31 32
M  V30 38 1 31 33
M  V30 39 1 31 34
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
天山雪莲	Saussureae Involucratae Herba	-
泽泻	rhizome of Oriental Waterplantain	Rhizoma Alismatis

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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