3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 41 0 1 0 0 0 0 0999 V2000
-3.0173 -1.0072 0.6228 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6560 1.0694 -0.1462 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1807 2.7428 -0.1338 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7988 0.0571 -0.3576 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2830 0.5138 0.3188 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5510 -0.8855 -0.3298 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5699 -2.0378 0.0637 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0648 1.0930 -0.2114 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3581 0.6788 0.4987 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5871 -0.8076 0.7159 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9076 -1.7494 -0.2721 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0088 -1.2932 -0.0643 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3202 0.4915 1.8616 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3867 1.5326 -0.0589 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9389 -3.3640 -0.6338 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6084 1.0622 -0.2305 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9398 -0.2461 -0.6248 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6272 0.0181 -0.0290 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8657 2.1315 -0.9894 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4620 -0.7594 -1.4200 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6545 -2.2259 1.1413 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1381 0.8861 -1.2887 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0421 2.1893 -0.1529 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4004 1.1762 1.4778 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3178 -1.0909 1.7391 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0115 -1.3873 -1.3028 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4712 -2.6926 -0.2506 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2667 -2.2401 -0.5456 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1785 -1.4201 1.0104 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6607 -0.2614 2.2956 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3289 0.2936 2.2414 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0238 1.4652 2.2708 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0276 -3.2307 -1.7171 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1814 -4.1340 -0.4491 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8783 -3.7739 -0.2521 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8982 -0.2233 -1.7198 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9723 -0.4808 -0.3458 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1187 2.9017 -1.1464 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8272 2.2731 -1.4717 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 18 1 0 0 0 0
2 14 1 0 0 0 0
2 17 1 0 0 0 0
3 14 2 0 0 0 0
4 18 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 14 1 0 0 0 0
6 7 1 0 0 0 0
6 12 1 0 0 0 0
6 20 1 0 0 0 0
7 11 1 0 0 0 0
7 15 1 0 0 0 0
7 21 1 0 0 0 0
8 9 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 16 1 0 0 0 0
9 24 1 0 0 0 0
10 11 1 0 0 0 0
10 25 1 0 0 0 0
11 26 1 0 0 0 0
11 27 1 0 0 0 0
12 17 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
15 33 1 0 0 0 0
15 34 1 0 0 0 0
15 35 1 0 0 0 0
16 18 1 0 0 0 0
16 19 2 0 0 0 0
17 36 1 0 0 0 0
17 37 1 0 0 0 0
19 38 1 0 0 0 0
19 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,3S,7S,9R,10S)-1,9-dimethyl-4-methylidene-6,13-dioxatricyclo[8.4.0.03,7]tetradecane-5,14-dione
4.2 InChl
InChI=1S/C15H20O4/c1-8-6-12-10(9(2)13(16)19-12)7-15(3)11(8)4-5-18-14(15)17/h8,10-12H,2,4-7H2,1,3H3/t8-,10+,11+,12+,15+/m1/s1
4.3 InChlKey
VQOXLYURMJJOGF-FEHBXSEYSA-N
4.4 Canonical SMILES
C[C@@H]1C[C@H]2[C@@H](C[C@]3([C@H]1CCOC3=O)C)C(=C)C(=O)O2
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
