3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 39 0 1 0 0 0 0 0999 V2000
3.2343 -1.4000 -0.9092 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9880 -0.0317 0.3768 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2000 -1.6603 -0.2624 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7605 -0.5864 0.6563 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8686 -1.1569 -1.2407 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2645 -0.4827 0.6677 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4628 0.2469 1.5992 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0278 0.2314 1.4364 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2272 0.3474 0.3191 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2009 -0.7997 -0.6209 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2505 -2.9010 0.5144 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7514 0.5410 -0.3429 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9926 1.3870 -0.0375 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2659 0.6564 -0.3429 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1348 2.6244 0.7910 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7397 1.3100 -1.3185 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8533 1.6742 -1.2860 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0242 -1.9949 -0.9091 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5064 -0.2814 -1.7948 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0595 -1.9331 -1.9935 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7182 -1.4649 0.4839 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6090 -0.1971 1.6713 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7198 1.0390 2.3084 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7651 -0.6703 2.1215 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5573 0.9478 2.0634 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0978 -2.6970 1.1753 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5664 -3.2913 1.1318 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5521 -3.6964 -0.1758 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4381 0.2600 -1.3550 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3410 1.5317 -0.1151 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0626 2.5866 1.3703 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1781 3.5082 0.1443 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3000 2.8051 1.4716 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0131 2.3175 -1.6556 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6793 0.7611 -1.1952 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1645 0.8887 -2.1495 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5734 1.4263 -2.3127 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9438 1.6661 -1.2053 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4872 2.6700 -1.0246 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 2 0 0 0 0
2 14 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 11 1 0 0 0 0
3 18 1 0 0 0 0
4 6 1 0 0 0 0
4 8 2 0 0 0 0
5 10 1 0 0 0 0
5 19 1 0 0 0 0
5 20 1 0 0 0 0
6 12 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 9 1 0 0 0 0
7 23 1 0 0 0 0
7 24 1 0 0 0 0
8 25 1 0 0 0 0
9 10 1 0 0 0 0
9 13 2 0 0 0 0
11 26 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
12 14 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
13 15 1 0 0 0 0
13 16 1 0 0 0 0
14 17 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
17 37 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-methyl-5-(3-oxobutyl)-2-propan-2-ylidenecyclohept-4-en-1-one
4.2 InChl
InChI=1S/C15H22O2/c1-10(2)14-8-7-13(6-5-12(4)16)11(3)9-15(14)17/h7,11H,5-6,8-9H2,1-4H3
4.3 InChlKey
JWUVBGKPYDWLJC-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1CC(=O)C(=C(C)C)CC=C1CCC(=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
