3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 36 0 1 0 0 0 0 0999 V2000
-4.7946 1.6999 -0.4276 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1616 -0.9832 -1.2803 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7506 -1.0294 0.3560 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2439 -1.2775 0.2679 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3383 -0.8654 -1.0524 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5019 0.0583 0.1275 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7866 -0.4001 -1.0028 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0483 0.1699 1.2182 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2280 -2.0535 1.4999 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9201 0.8688 -0.1908 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0140 1.0616 0.9673 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8878 -0.0967 -0.4763 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8839 0.9416 -0.0856 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2106 0.7421 0.0053 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7900 -0.6090 -0.3231 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2326 1.7726 0.3967 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2368 -1.8992 0.8185 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0428 -1.9171 -0.6012 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2815 -1.8179 -1.5933 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7580 -0.1402 -1.6367 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0229 0.7516 -0.5401 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6131 0.5446 1.1044 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4308 -1.1649 -0.5555 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1388 -0.2028 -2.0210 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4733 0.3058 2.1310 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0639 -1.4966 2.4279 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2992 -2.2717 1.4301 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2963 -3.0117 1.5828 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1915 1.9066 1.6218 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4703 1.9096 0.1839 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1761 -1.4352 0.0485 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7678 -0.7332 0.1572 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9391 -0.7121 -1.4026 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7656 2.7439 0.5904 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9658 1.9073 -0.4049 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7572 1.4659 1.3072 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 2 0 0 0 0
2 12 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 8 1 0 0 0 0
3 17 1 0 0 0 0
4 6 1 0 0 0 0
4 9 1 0 0 0 0
4 18 1 0 0 0 0
5 7 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 10 1 0 0 0 0
7 23 1 0 0 0 0
7 24 1 0 0 0 0
8 11 2 0 0 0 0
8 25 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 11 1 0 0 0 0
11 29 1 0 0 0 0
12 13 1 0 0 0 0
13 14 2 0 0 0 0
13 30 1 0 0 0 0
14 15 1 0 0 0 0
14 16 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
(4S)-4-[(2R)-6-methyl-4-oxohept-5-en-2-yl]cyclohex-2-en-1-one
4.2 InChl
InChI=1S/C14H20O2/c1-10(2)8-14(16)9-11(3)12-4-6-13(15)7-5-12/h4,6,8,11-12H,5,7,9H2,1-3H3/t11-,12+/m1/s1
4.3 InChlKey
FZWWWSSVLQGIEQ-NEPJUHHUSA-N
4.4 Canonical SMILES
CC(CC(=O)C=C(C)C)C1CCC(=O)C=C1
4.5 lsomeric SMILES
C[C@H](CC(=O)C=C(C)C)[C@@H]1CCC(=O)C=C1
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
