3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 38 0 1 0 0 0 0 0999 V2000
-2.4703 -1.4393 -0.0010 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4469 -0.3183 -0.3445 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2807 -0.8692 -0.4263 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1464 0.6983 -0.3334 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1224 -1.5016 -0.6574 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1484 -1.0562 0.3819 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0654 1.1567 0.6779 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2079 0.4193 0.4406 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1739 -1.2649 -1.6223 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4378 1.4141 -0.0349 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8885 -1.4626 0.8257 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4367 0.8686 0.1907 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2570 -0.3244 -0.0782 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9289 2.3602 -1.0902 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9831 2.2422 0.1130 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1097 1.2170 1.1091 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0413 -2.1400 0.8494 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7970 1.0344 -1.3226 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0651 -2.5988 -0.6557 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4872 -1.2391 -1.6614 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9422 -1.4894 1.3663 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0843 2.2390 0.5877 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3776 0.9720 1.7130 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1896 -0.8584 -1.5572 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2311 -2.3515 -1.7622 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7498 -0.8633 -2.5519 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3550 -1.3438 1.7655 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0989 1.8278 -2.0315 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1914 3.1504 -1.2647 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8707 2.8417 -0.8064 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3849 2.4376 -0.8863 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2239 3.0010 0.3220 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7912 2.3717 0.8398 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0429 1.7425 1.2917 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7541 0.6055 1.9267 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3950 -2.5338 1.7986 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6776 -2.3398 -0.0013 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 13 1 0 0 0 0
2 13 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 9 1 0 0 0 0
3 11 1 0 0 0 0
4 7 1 0 0 0 0
4 10 1 0 0 0 0
4 18 1 0 0 0 0
5 6 1 0 0 0 0
5 19 1 0 0 0 0
5 20 1 0 0 0 0
6 8 1 0 0 0 0
6 21 1 0 0 0 0
7 8 1 0 0 0 0
7 22 1 0 0 0 0
7 23 1 0 0 0 0
8 12 2 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
10 14 1 0 0 0 0
10 16 2 0 0 0 0
11 17 2 0 0 0 0
11 27 1 0 0 0 0
12 13 1 0 0 0 0
12 15 1 0 0 0 0
14 28 1 0 0 0 0
14 29 1 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
15 33 1 0 0 0 0
16 34 1 0 0 0 0
16 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
6-ethenyl-3,6-dimethyl-5-prop-1-en-2-yl-4,5,7,7a-tetrahydro-1-benzofuran-2-one
4.2 InChl
InChI=1S/C15H20O2/c1-6-15(5)8-13-11(7-12(15)9(2)3)10(4)14(16)17-13/h6,12-13H,1-2,7-8H2,3-5H3
4.3 InChlKey
IEOHWPUTLCTSCQ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C2CC(C(CC2OC1=O)(C)C=C)C(=C)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
