3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 39 0 1 0 0 0 0 0999 V2000
-2.8103 1.0347 -0.3144 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1292 -0.4464 0.8528 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7043 0.7976 0.4565 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1713 -0.6294 0.1856 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8561 1.9743 -0.0585 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3779 -0.7933 -1.1180 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0997 -0.3933 -1.0586 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4328 1.0621 -0.7586 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6233 1.8014 0.3108 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1442 0.8058 -0.0904 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4597 -1.4206 0.1536 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5287 -0.6309 -0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3831 3.2972 0.5162 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9929 -1.0851 -0.0820 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4739 -2.9016 0.2967 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1129 -0.1757 0.2396 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8981 -2.2968 0.4708 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7773 0.8973 1.5525 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5786 -0.9557 1.0475 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9478 2.0461 -1.1500 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8655 -0.2334 -1.9271 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4142 -1.8440 -1.4352 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5217 -0.6191 -2.0502 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4062 1.6422 -1.6893 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7318 1.3163 1.2896 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0940 2.7861 0.4389 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7966 1.4282 0.5297 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2020 1.1497 -1.1284 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5490 -0.9807 -0.0677 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4261 3.4678 0.2317 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8009 4.1436 0.1360 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3209 3.3085 1.6097 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9918 -3.1968 1.2339 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4961 -3.2942 0.3088 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9433 -3.3794 -0.5317 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0759 -2.9607 0.2276 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6364 -2.6618 1.1770 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 16 1 0 0 0 0
2 16 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 10 1 0 0 0 0
3 18 1 0 0 0 0
4 6 1 0 0 0 0
4 11 1 0 0 0 0
4 19 1 0 0 0 0
5 9 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 21 1 0 0 0 0
6 22 1 0 0 0 0
7 8 1 0 0 0 0
7 14 1 0 0 0 0
7 23 1 0 0 0 0
8 9 1 0 0 0 0
8 24 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
10 12 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 12 2 0 0 0 0
11 15 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
14 16 1 0 0 0 0
14 17 2 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
17 36 1 0 0 0 0
17 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5,8-dimethyl-1-methylidene-3a,4,5,5a,6,8a,9,9a-octahydroazuleno[6,5-b]furan-2-one
4.2 InChl
InChI=1S/C15H20O2/c1-8-4-5-11-9(2)6-14-13(7-12(8)11)10(3)15(16)17-14/h4,9,11-14H,3,5-7H2,1-2H3
4.3 InChlKey
FPYYHRVRNGJDJA-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1CC2C(CC3C1CC=C3C)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
