3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 38 0 1 0 0 0 0 0999 V2000
-2.5152 1.2468 0.1554 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8541 1.5723 -1.4714 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4230 -0.0102 0.4026 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2547 0.8426 0.7192 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2162 -0.7104 0.4659 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1909 1.4060 0.8822 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1620 0.9728 -0.2205 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1855 -1.1504 -0.6050 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1311 -0.5017 -0.3529 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5963 -1.2113 0.0702 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0055 1.5553 -0.3944 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0166 1.1482 2.0312 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2450 -0.5142 -1.1035 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3318 -1.0404 -0.1451 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8850 0.9421 -1.2014 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2313 0.0833 0.1621 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2249 -2.1832 0.7490 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7902 -2.4478 -0.1435 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9123 -1.1882 1.4097 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1627 2.5035 0.9301 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5949 1.0847 1.8537 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0992 -2.2431 -0.5954 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5143 -0.8791 -1.6154 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8414 2.6226 -0.5209 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0117 2.2227 2.2515 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0646 0.8307 1.9855 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5545 0.6358 2.8828 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9358 -1.0100 -2.0313 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3368 -0.5954 -1.0397 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3832 1.5237 -1.9723 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5819 2.4903 -1.3057 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7608 -2.6669 1.6018 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2167 -2.5177 0.4639 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1943 -2.7167 0.8376 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9813 -3.1464 -0.3741 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5771 -2.5924 -0.8906 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 16 1 0 0 0 0
2 7 1 0 0 0 0
2 31 1 0 0 0 0
3 16 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 11 1 0 0 0 0
4 12 1 0 0 0 0
5 8 1 0 0 0 0
5 10 1 0 0 0 0
5 19 1 0 0 0 0
6 7 1 0 0 0 0
6 20 1 0 0 0 0
6 21 1 0 0 0 0
7 9 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 14 2 0 0 0 0
10 13 1 0 0 0 0
10 17 2 0 0 0 0
11 15 2 0 0 0 0
11 24 1 0 0 0 0
12 25 1 0 0 0 0
12 26 1 0 0 0 0
12 27 1 0 0 0 0
13 15 1 0 0 0 0
13 28 1 0 0 0 0
13 29 1 0 0 0 0
14 16 1 0 0 0 0
14 18 1 0 0 0 0
15 30 1 0 0 0 0
17 32 1 0 0 0 0
17 33 1 0 0 0 0
18 34 1 0 0 0 0
18 35 1 0 0 0 0
18 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
9a-hydroxy-3,8a-dimethyl-5-methylidene-4,4a,6,9-tetrahydrobenzo[f][1]benzofuran-2-one
4.2 InChl
InChI=1S/C15H18O3/c1-9-5-4-6-14(3)8-15(17)12(7-11(9)14)10(2)13(16)18-15/h4,6,11,17H,1,5,7-8H2,2-3H3
4.3 InChlKey
VMGUBSLDEXOUMH-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C2CC3C(=C)CC=CC3(CC2(OC1=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
