3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 42 0 1 0 0 0 0 0999 V2000
-1.9287 2.3118 -1.1796 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8670 1.6917 0.9946 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4740 -1.2366 1.2380 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5965 -0.8175 0.4408 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8192 0.2598 -0.6327 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8050 1.3266 -0.1566 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0980 -2.0340 -0.1717 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1805 0.7172 0.1989 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8748 -1.2193 1.1303 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0269 -0.5426 1.0161 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3991 -1.6360 -0.8848 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8453 -2.7313 -1.1534 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0518 0.4289 -1.0305 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4035 -0.9707 0.0414 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3519 -0.0205 -0.6072 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8833 1.0632 -0.0149 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8404 2.0342 -0.6483 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5457 1.3752 1.4197 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0407 -0.3880 1.2242 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1270 0.7619 -0.8712 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1771 -0.1440 -1.5842 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3899 1.8440 0.7178 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3391 -2.7461 0.6296 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8505 -2.0960 1.7729 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9017 -0.9142 1.5444 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2052 -0.9937 -1.7505 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8868 -2.5396 -1.2733 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7933 -3.0307 -0.6971 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3742 -3.6561 -1.5090 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0620 -2.1406 -2.0473 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3059 1.3514 -1.5644 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5654 -0.2597 -1.7290 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0105 -0.0149 -0.7345 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1042 1.8619 -2.0231 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7468 1.3401 1.2151 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5735 -0.2206 -1.6521 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0810 1.7439 -1.6763 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4050 3.0382 -0.6770 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7769 2.0715 -0.0827 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1909 0.8090 2.0988 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7032 2.4402 1.6268 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4952 1.1841 1.6594 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 34 1 0 0 0 0
2 8 1 0 0 0 0
2 35 1 0 0 0 0
3 14 2 0 0 0 0
4 5 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 8 1 0 0 0 0
6 22 1 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
7 23 1 0 0 0 0
8 10 1 0 0 0 0
8 13 1 0 0 0 0
9 10 2 0 0 0 0
9 24 1 0 0 0 0
10 25 1 0 0 0 0
11 14 1 0 0 0 0
11 26 1 0 0 0 0
11 27 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 15 1 0 0 0 0
15 16 2 0 0 0 0
15 36 1 0 0 0 0
16 17 1 0 0 0 0
16 18 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
18 40 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(6S)-6-[(1R,4R,5R)-4,5-dihydroxy-4-methylcyclohex-2-en-1-yl]-2-methylhept-2-en-4-one
4.2 InChl
InChI=1S/C15H24O3/c1-10(2)7-13(16)8-11(3)12-5-6-15(4,18)14(17)9-12/h5-7,11-12,14,17-18H,8-9H2,1-4H3/t11-,12+,14+,15+/m0/s1
4.3 InChlKey
QJOWFYQIUZMPRY-CTHBEMJXSA-N
4.4 Canonical SMILES
CC(CC(=O)C=C(C)C)C1CC(C(C=C1)(C)O)O
4.5 lsomeric SMILES
C[C@@H](CC(=O)C=C(C)C)[C@H]1C[C@H]([C@](C=C1)(C)O)O
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
