3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 40 0 1 0 0 0 0 0999 V2000
0.7448 1.5156 1.6551 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4148 1.2097 -0.4492 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6527 0.8756 -1.9545 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4270 0.2378 0.0885 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1978 1.0155 -0.6881 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2841 0.7523 0.5209 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9538 -0.2605 -1.0055 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7107 0.9737 -0.6415 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2016 -0.8227 0.5900 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5473 -1.2443 0.0121 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1104 1.4478 0.3702 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0945 -1.4864 -0.2602 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9696 1.2869 1.8094 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0696 0.7420 -0.6022 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1622 -0.6948 -0.2600 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2445 -2.3085 0.4274 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4103 -1.0526 0.0386 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2239 0.1665 -0.0957 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9880 -2.3535 0.4447 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7510 1.5717 -1.4984 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9625 -0.5984 -2.0339 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2443 1.4844 -1.4365 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2396 1.0010 0.3009 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0876 -1.1447 1.6332 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0342 2.4866 0.0494 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4139 -1.6039 -1.3046 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0736 -2.5038 0.1120 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1398 2.3670 1.7368 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3689 1.0944 2.7046 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9373 0.8119 1.9982 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2105 -2.5449 -0.0054 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8622 -2.9609 1.2048 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8322 0.6114 2.0010 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3778 1.7978 -2.0905 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7634 -2.6636 -0.2631 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2358 -3.1463 0.4813 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4406 -2.2761 1.4383 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 33 1 0 0 0 0
2 14 1 0 0 0 0
2 18 1 0 0 0 0
3 14 1 0 0 0 0
3 34 1 0 0 0 0
4 18 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
5 20 1 0 0 0 0
6 9 1 0 0 0 0
6 11 1 0 0 0 0
6 13 1 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 21 1 0 0 0 0
8 22 1 0 0 0 0
8 23 1 0 0 0 0
9 10 1 0 0 0 0
9 12 1 0 0 0 0
9 24 1 0 0 0 0
10 16 2 0 0 0 0
11 14 1 0 0 0 0
11 25 1 0 0 0 0
12 15 1 0 0 0 0
12 26 1 0 0 0 0
12 27 1 0 0 0 0
13 28 1 0 0 0 0
13 29 1 0 0 0 0
13 30 1 0 0 0 0
14 15 1 0 0 0 0
15 17 2 0 0 0 0
16 31 1 0 0 0 0
16 32 1 0 0 0 0
17 18 1 0 0 0 0
17 19 1 0 0 0 0
19 35 1 0 0 0 0
19 36 1 0 0 0 0
19 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,7S,8R,9S,10R,12S)-7,8-dihydroxy-4,9-dimethyl-13-methylidene-6-oxatetracyclo[7.4.0.03,7.010,12]tridec-3-en-5-one
4.2 InChl
InChI=1S/C15H18O4/c1-6-8-4-11(8)14(3)9(6)5-10-7(2)12(16)19-15(10,18)13(14)17/h8-9,11,13,17-18H,1,4-5H2,2-3H3/t8-,9-,11-,13-,14-,15+/m1/s1
4.3 InChlKey
LJLXBYGPGVKTBK-IKZBRSCGSA-N
4.4 Canonical SMILES
CC1=C2C[C@@H]3C(=C)[C@H]4C[C@H]4[C@@]3([C@H]([C@]2(OC1=O)O)O)C
4.5 lsomeric SMILES
-
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
