3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 59 0 1 0 0 0 0 0999 V2000
-0.4530 0.8199 -1.8953 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3047 1.1557 -0.2593 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8518 -0.8815 -1.7794 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2833 -1.4689 -0.4451 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2869 -1.7665 1.5780 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5991 0.0954 1.4944 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1781 -0.5233 -0.0146 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4458 0.7957 -0.4424 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1190 0.8236 -0.0682 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7768 -0.5257 -0.5695 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6000 -0.5352 1.4651 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7129 0.5102 1.4879 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4182 -1.7864 -0.4157 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2579 2.0474 0.0121 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0488 -1.7597 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6212 0.0673 0.3196 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5887 -0.5145 -0.6406 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3365 -0.5862 -0.4618 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0679 1.8952 1.3086 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8445 1.9951 -0.8128 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3389 1.0474 1.4480 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9634 0.6495 -1.1432 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3684 1.9766 -0.6902 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6279 -1.0076 0.7217 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9047 -1.8381 -1.1643 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8245 -0.6854 0.9619 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5875 -0.5656 -1.6544 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8091 -0.2975 2.1723 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9886 -1.5177 1.7615 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2540 0.4936 2.4407 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9020 -2.6767 0.0061 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4633 -1.9207 -1.5048 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9374 2.3552 -0.7906 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6013 2.9170 0.1212 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5033 -2.6888 -0.3510 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0705 -1.7867 1.0965 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8407 2.6731 1.3388 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4199 2.0925 2.1702 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4870 2.9624 -0.4424 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6065 1.9717 -1.8830 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1235 0.1644 2.0479 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7330 1.8744 1.8238 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3633 1.3253 1.6972 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0496 0.6767 -0.9860 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8194 0.5697 -2.2297 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7794 2.7775 -1.3178 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6841 2.2182 0.3285 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3701 0.8886 -2.2076 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1534 -1.8672 1.2039 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3866 -0.5929 1.3937 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0018 -1.8161 -1.1738 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6228 -2.7782 -0.6801 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5690 -1.8889 -2.2064 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7525 1.5583 -0.9472 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9263 -2.1430 -0.1662 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5905 -1.8474 2.5071 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 48 1 0 0 0 0
2 16 1 0 0 0 0
2 54 1 0 0 0 0
3 17 2 0 0 0 0
4 24 1 0 0 0 0
4 55 1 0 0 0 0
5 26 1 0 0 0 0
5 56 1 0 0 0 0
6 26 2 0 0 0 0
7 8 1 0 0 0 0
7 11 1 0 0 0 0
7 13 1 0 0 0 0
7 17 1 0 0 0 0
8 9 1 0 0 0 0
8 14 1 0 0 0 0
9 10 1 0 0 0 0
9 20 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 27 1 0 0 0 0
11 12 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 16 1 0 0 0 0
12 19 1 0 0 0 0
12 30 1 0 0 0 0
13 15 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
14 19 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
16 17 1 0 0 0 0
16 24 1 0 0 0 0
18 22 1 0 0 0 0
18 25 1 0 0 0 0
18 26 1 0 0 0 0
19 37 1 0 0 0 0
19 38 1 0 0 0 0
20 23 1 0 0 0 0
20 39 1 0 0 0 0
20 40 1 0 0 0 0
21 41 1 0 0 0 0
21 42 1 0 0 0 0
21 43 1 0 0 0 0
22 23 1 0 0 0 0
22 44 1 0 0 0 0
22 45 1 0 0 0 0
23 46 1 0 0 0 0
23 47 1 0 0 0 0
24 49 1 0 0 0 0
24 50 1 0 0 0 0
25 51 1 0 0 0 0
25 52 1 0 0 0 0
25 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,4S,5R,9R,10R,13R,14S)-10,14-dihydroxy-14-(hydroxymethyl)-5,9-dimethyl-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
4.2 InChl
InChI=1S/C20H30O6/c1-16(15(23)24)6-3-7-17(2)13(16)5-8-18-10-12(4-9-20(17,18)26)19(25,11-21)14(18)22/h12-13,21,25-26H,3-11H2,1-2H3,(H,23,24)/t12-,13-,16-,17-,18+,19-,20-/m1/s1
4.3 InChlKey
DEXISWHCLDQHNE-XPDSNTSVSA-N
4.4 Canonical SMILES
CC1(CCCC2(C1CCC34C2(CCC(C3)C(C4=O)(CO)O)O)C)C(=O)O
4.5 lsomeric SMILES
C[C@]1(CCC[C@@]2([C@@H]1CC[C@]34[C@]2(CC[C@H](C3)[C@@](C4=O)(CO)O)O)C)C(=O)O
4.6 SDF文件
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)
5.4 红外光谱(IR)
5.5 紫外/可见光谱(UV/Vis)
6. 相关药材
7. 相关靶点
8. 相关疾病
