3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 54 0 1 0 0 0 0 0999 V2000
-2.4768 0.8539 -1.5711 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1305 -2.9544 -0.9985 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1530 -1.8569 1.0451 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5742 2.0076 -1.6093 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9305 0.5951 0.3464 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6155 0.4639 0.6251 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3647 -0.6657 -0.1576 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5724 -0.8065 0.5095 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0995 -0.6968 0.3047 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5914 -1.9942 -0.0909 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8913 -1.8387 -0.4106 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4357 1.7873 0.5749 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5305 1.5746 1.3957 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7237 -0.2164 -1.5956 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7837 1.5696 -0.1374 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6902 0.2780 1.3577 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5130 1.1090 -1.5802 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7328 -0.8167 0.5537 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0521 1.6586 1.3572 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2781 1.1845 -1.0316 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3617 -0.1921 -1.1161 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5169 0.4606 0.5728 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8177 -2.0478 0.4963 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7141 0.5436 1.1599 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6737 0.1526 1.6830 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4027 -1.1446 1.5434 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6727 -2.4283 0.9140 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3587 -2.8236 -0.2967 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0133 -1.5831 -1.4696 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6139 2.1321 1.6028 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8969 2.6026 0.0867 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1317 2.5869 1.2585 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2313 1.2564 2.4033 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8320 -0.1160 -2.2216 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3484 -0.9747 -2.0860 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3626 2.4997 -0.1405 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5659 -0.1577 2.3587 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7717 0.3904 1.2074 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4596 0.9747 -2.1195 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9600 1.8811 -2.1268 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4079 2.2265 2.2251 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3781 2.2229 0.4762 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2741 -1.0021 -1.8494 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3840 0.1928 -1.2078 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5713 -2.4909 1.4676 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5522 -2.7720 -0.2803 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9060 -1.9229 0.4528 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0595 -3.1017 -0.7526 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2663 1.4776 1.1616 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1742 -0.3068 1.6511 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
1 21 1 0 0 0 0
2 10 1 0 0 0 0
2 48 1 0 0 0 0
3 18 2 0 0 0 0
4 20 2 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 13 1 0 0 0 0
5 20 1 0 0 0 0
6 7 1 0 0 0 0
6 12 1 0 0 0 0
6 25 1 0 0 0 0
7 10 1 0 0 0 0
7 14 1 0 0 0 0
7 18 1 0 0 0 0
8 9 1 0 0 0 0
8 11 1 0 0 0 0
8 26 1 0 0 0 0
9 16 1 0 0 0 0
9 21 1 0 0 0 0
9 23 1 0 0 0 0
10 11 1 0 0 0 0
10 27 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 15 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 19 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 17 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
15 17 1 0 0 0 0
15 22 1 0 0 0 0
15 36 1 0 0 0 0
16 19 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
18 22 1 0 0 0 0
19 41 1 0 0 0 0
19 42 1 0 0 0 0
21 43 1 0 0 0 0
21 44 1 0 0 0 0
22 24 2 0 0 0 0
23 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
4. 国际命名与标识
4.1 IUPAC Name
(1S,2R,4S,7R,8R,10R,11R)-8-hydroxy-11-methyl-5-methylidene-13-oxapentacyclo[9.3.3.24,7.01,10.02,7]nonadecane-6,14-dione
4.2 InChl
InChI=1S/C20H26O4/c1-11-12-4-7-20(16(11)22)14(8-12)19-6-3-5-18(2,10-24-17(19)23)13(19)9-15(20)21/h12-15,21H,1,3-10H2,2H3/t12-,13+,14-,15+,18-,19-,20+/m0/s1
4.3 InChlKey
XZYYWKVDXANEHM-WFIVFVBGSA-N
4.4 Canonical SMILES
CC12CCCC3(C1CC(C45C3CC(CC4)C(=C)C5=O)O)C(=O)OC2
4.5 lsomeric SMILES
C[C@@]12CCC[C@@]3([C@@H]1C[C@H]([C@]45[C@H]3C[C@H](CC4)C(=C)C5=O)O)C(=O)OC2
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
