3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 37 0 1 0 0 0 0 0999 V2000
3.1292 0.9309 -0.9243 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1114 -0.2434 -1.0019 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4361 0.4812 -0.1360 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9459 0.8311 -0.1087 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7286 -0.6609 0.0607 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7821 1.5360 -0.7920 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4944 1.6880 0.0584 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7944 -0.9994 1.2154 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1576 -1.0794 0.1600 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2132 0.3963 0.4202 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6531 -0.7220 0.9212 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2567 2.5366 1.3146 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9564 -0.1203 -0.6387 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6513 0.4231 0.2246 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7306 -2.0795 0.8327 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3276 -0.6242 -0.2397 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8036 -0.5341 -0.4185 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5003 -1.7599 -0.9481 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1820 1.3291 0.8409 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3374 -1.0973 -0.8702 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5399 1.0207 -1.7317 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1187 2.5348 -1.1024 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1713 2.2766 -0.5795 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0868 -0.4864 2.1397 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8737 -2.0731 1.4295 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2948 -1.5582 1.1999 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2440 3.4766 1.0586 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2070 2.7912 1.7975 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3578 2.0163 2.0562 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1520 1.3553 0.4717 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1404 -2.7704 1.4240 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8035 -2.2390 0.8109 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8561 -1.5603 -0.5181 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2417 -1.4572 -1.6928 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7954 -2.4395 -1.4347 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9919 -2.2806 -0.1226 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 13 1 0 0 0 0
2 13 2 0 0 0 0
3 17 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 19 1 0 0 0 0
5 8 1 0 0 0 0
5 9 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 10 1 0 0 0 0
7 12 1 0 0 0 0
7 23 1 0 0 0 0
8 11 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 13 1 0 0 0 0
9 15 2 0 0 0 0
10 11 2 0 0 0 0
10 14 1 0 0 0 0
11 26 1 0 0 0 0
12 27 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
14 16 2 0 0 0 0
14 30 1 0 0 0 0
15 31 1 0 0 0 0
15 32 1 0 0 0 0
16 17 1 0 0 0 0
16 33 1 0 0 0 0
17 18 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
(3aR,7S,8aS)-7-methyl-3-methylidene-6-[(E)-3-oxobut-1-enyl]-4,7,8,8a-tetrahydro-3aH-cyclohepta[b]furan-2-one
4.2 InChl
InChI=1S/C15H18O3/c1-9-8-14-13(11(3)15(17)18-14)7-6-12(9)5-4-10(2)16/h4-6,9,13-14H,3,7-8H2,1-2H3/b5-4+/t9-,13+,14-/m0/s1
4.3 InChlKey
RBRPTFMVULVGIC-ZTIIIDENSA-N
4.4 Canonical SMILES
CC1CC2C(CC=C1C=CC(=O)C)C(=C)C(=O)O2
4.5 lsomeric SMILES
C[C@H]1C[C@H]2[C@H](CC=C1/C=C/C(=O)C)C(=C)C(=O)O2
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
