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
2.2935 1.9197 -1.0117 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8125 -1.8475 -0.3898 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0455 -1.1140 -0.9267 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8865 -0.6980 -0.0688 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0102 0.2682 -0.2801 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5463 0.4678 0.0082 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1467 -2.6954 0.8366 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5143 -0.9485 0.1306 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0095 1.7718 0.3333 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5385 -0.0971 -0.0284 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9598 -0.5695 0.1253 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2646 2.1461 0.1335 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4027 1.3461 -0.3854 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9871 2.7763 0.8939 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2828 -1.6397 -0.9104 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1881 -1.0863 1.5397 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3974 -2.4887 -1.1766 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9863 -1.6374 -0.7270 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9612 -1.0066 -2.0168 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5926 0.2841 0.6479 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4136 1.0166 -0.9695 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5633 -2.0908 1.6501 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2552 -3.2029 1.2199 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8824 -3.4654 0.5807 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7347 -1.9837 0.3849 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6652 0.2563 -0.0254 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5415 3.1799 0.3374 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7404 3.0498 0.1477 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4940 3.7025 1.2099 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4949 2.3697 1.7756 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3431 -1.9118 -0.8560 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0891 -1.2779 -1.9266 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7066 -2.5594 -0.7621 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2464 -1.3305 1.6869 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9203 -0.3304 2.2868 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6169 -1.9954 1.7567 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 2 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 7 1 0 0 0 0
2 17 1 0 0 0 0
3 5 1 0 0 0 0
3 18 1 0 0 0 0
3 19 1 0 0 0 0
4 6 2 0 0 0 0
4 8 1 0 0 0 0
5 6 1 0 0 0 0
5 20 1 0 0 0 0
5 21 1 0 0 0 0
6 9 1 0 0 0 0
7 22 1 0 0 0 0
7 23 1 0 0 0 0
7 24 1 0 0 0 0
8 10 2 0 0 0 0
8 25 1 0 0 0 0
9 12 2 0 0 0 0
9 14 1 0 0 0 0
10 11 1 0 0 0 0
10 13 1 0 0 0 0
11 15 1 0 0 0 0
11 16 1 0 0 0 0
11 26 1 0 0 0 0
12 13 1 0 0 0 0
12 27 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
16 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1,4-dimethyl-7-propan-2-yl-2,3-dihydro-1H-azulen-6-one
4.2 InChl
InChI=1S/C15H20O/c1-9(2)13-8-14-10(3)5-6-12(14)11(4)7-15(13)16/h7-10H,5-6H2,1-4H3
4.3 InChlKey
UGZCHVLYDNLQTR-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1CCC2=C1C=C(C(=O)C=C2C)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
