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
-2.2709 2.3240 -0.0307 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5870 1.2652 0.9362 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4554 0.0930 0.4417 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0615 0.5768 0.0516 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7732 -1.2357 -0.2425 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1749 -1.7239 0.1179 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9888 -0.4738 0.4434 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5173 1.1241 0.0787 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0166 0.8785 -1.4484 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2204 -0.6480 -0.0209 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9211 0.6590 -0.0685 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3862 0.1070 0.5816 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6416 -1.1251 -0.1037 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5091 -0.8404 0.3275 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7129 -0.4958 -0.1625 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0104 0.9475 -0.4749 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8586 -1.4324 -0.4266 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5026 -0.0334 1.5318 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1366 1.5150 0.5857 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0654 -2.0211 0.0420 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7325 -1.1438 -1.3341 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1869 -2.0961 1.1497 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4226 -2.5709 -0.5333 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7486 -0.9131 1.4196 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0218 -1.2823 -0.2963 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0626 -0.0270 -2.0613 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9392 1.3589 -1.6913 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7963 1.5607 -1.7934 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6845 1.4203 -0.1862 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7776 -1.7646 -0.9819 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8999 -1.7017 0.7905 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3524 -0.2957 -0.1820 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2911 -1.8874 0.5199 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3255 1.4800 0.4280 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8275 1.0212 -1.2022 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1631 1.4648 -0.9355 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1220 -1.4260 -1.4890 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7364 -1.1363 0.1567 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6044 -2.4612 -0.1507 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 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 18 1 0 0 0 0
4 7 1 0 0 0 0
4 9 1 0 0 0 0
4 19 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 10 1 0 0 0 0
6 22 1 0 0 0 0
6 23 1 0 0 0 0
7 12 1 0 0 0 0
7 24 1 0 0 0 0
7 25 1 0 0 0 0
8 11 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 2 0 0 0 0
10 13 1 0 0 0 0
11 29 1 0 0 0 0
12 14 1 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
14 15 2 0 0 0 0
14 33 1 0 0 0 0
15 16 1 0 0 0 0
15 17 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
(6S)-3-methyl-6-[(2R)-6-methyl-4-oxohept-5-en-2-yl]cyclohex-2-en-1-one
4.2 InChl
InChI=1S/C15H22O2/c1-10(2)7-13(16)9-12(4)14-6-5-11(3)8-15(14)17/h7-8,12,14H,5-6,9H2,1-4H3/t12-,14+/m1/s1
4.3 InChlKey
GJMJFKHIALXTFH-OCCSQVGLSA-N
4.4 Canonical SMILES
CC1=CC(=O)C(CC1)C(C)CC(=O)C=C(C)C
4.5 lsomeric SMILES
CC1=CC(=O)[C@@H](CC1)[C@H](C)CC(=O)C=C(C)C
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
