3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 51 0 1 0 0 0 0 0999 V2000
1.1925 -2.9719 -0.7817 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5741 -0.0067 -0.1258 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3873 -4.7518 0.4337 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6827 1.9388 2.8966 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7553 1.2762 1.3774 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8894 1.3455 2.8035 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4648 -1.1654 0.5648 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4017 0.1112 0.6883 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8729 -1.5724 -0.8576 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1383 -2.4619 1.0090 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2649 1.4527 0.2858 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0914 -0.8087 -1.2751 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4743 -3.5558 0.2221 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1674 0.1058 -2.2590 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6452 1.7383 0.8165 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2821 1.1276 -2.1980 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8401 2.3526 -1.3727 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7394 2.0949 0.1149 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0750 -2.7113 1.9274 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1429 0.3186 -3.3370 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6826 0.6288 0.3427 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8396 1.6443 2.2723 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8174 0.4107 -0.6051 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2367 -0.9986 -0.9013 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3545 1.5210 -1.1437 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9411 2.9374 -0.8978 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3598 -1.0358 1.1905 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6962 0.1774 1.7433 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0433 -1.4673 -1.5634 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3928 2.2780 0.5931 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2504 1.5265 -0.8059 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9252 -0.8736 -0.5755 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1941 0.6928 -1.7689 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5463 1.4436 -3.2145 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8989 2.7631 -1.7568 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5814 3.1495 -1.5158 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6798 2.2610 0.6395 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5256 -1.9100 2.5023 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4183 -3.7195 2.1336 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6052 1.2592 -3.1865 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4079 -0.4876 -3.3950 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6364 0.3601 -4.3141 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7656 1.8863 3.8726 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4257 -1.5486 -1.3891 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5006 -1.5175 0.0258 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1088 -1.0285 -1.5626 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1844 1.3992 -1.8374 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6742 3.4344 -0.2554 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9122 3.4733 -1.8527 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9502 3.0430 -0.4501 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 13 1 0 0 0 0
2 8 1 0 0 0 0
2 21 1 0 0 0 0
3 13 2 0 0 0 0
4 22 1 0 0 0 0
4 43 1 0 0 0 0
5 21 2 0 0 0 0
6 22 2 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
7 27 1 0 0 0 0
8 11 1 0 0 0 0
8 28 1 0 0 0 0
9 12 1 0 0 0 0
9 29 1 0 0 0 0
10 13 1 0 0 0 0
10 19 2 0 0 0 0
11 15 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 14 2 0 0 0 0
12 32 1 0 0 0 0
14 16 1 0 0 0 0
14 20 1 0 0 0 0
15 18 2 0 0 0 0
15 22 1 0 0 0 0
16 17 1 0 0 0 0
16 33 1 0 0 0 0
16 34 1 0 0 0 0
17 18 1 0 0 0 0
17 35 1 0 0 0 0
17 36 1 0 0 0 0
18 37 1 0 0 0 0
19 38 1 0 0 0 0
19 39 1 0 0 0 0
20 40 1 0 0 0 0
20 41 1 0 0 0 0
20 42 1 0 0 0 0
21 23 1 0 0 0 0
23 24 1 0 0 0 0
23 25 2 0 0 0 0
24 44 1 0 0 0 0
24 45 1 0 0 0 0
24 46 1 0 0 0 0
25 26 1 0 0 0 0
25 47 1 0 0 0 0
26 48 1 0 0 0 0
26 49 1 0 0 0 0
26 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3aR,4R,6E,10E,11aR)-10-methyl-4-[(Z)-2-methylbut-2-enoyl]oxy-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylic acid
4.2 InChl
InChI=1S/C20H24O6/c1-5-12(3)19(23)25-16-10-14(18(21)22)8-6-7-11(2)9-15-17(16)13(4)20(24)26-15/h5,8-9,15-17H,4,6-7,10H2,1-3H3,(H,21,22)/b11-9+,12-5-,14-8+/t15-,16-,17+/m1/s1
4.3 InChlKey
IOPBGRHISQTQKP-AAUAWEGASA-N
4.4 Canonical SMILES
CC=C(C)C(=O)OC1CC(=CCCC(=CC2C1C(=C)C(=O)O2)C)C(=O)O
4.5 lsomeric SMILES
C/C=C(/C)\C(=O)O[C@@H]1C/C(=C\CC/C(=C/[C@@H]2[C@@H]1C(=C)C(=O)O2)/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
