3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 37 0 1 0 0 0 0 0999 V2000
-2.5998 -0.9398 -1.1864 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4077 2.0032 -0.6665 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1944 -2.3345 -0.0451 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4802 -1.9303 0.6971 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7714 -1.1714 -0.2064 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4780 -3.5122 0.6677 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2908 -0.5342 0.9204 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1380 -0.7417 -1.4818 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2130 -0.8155 -0.0272 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1768 0.5328 0.7720 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0240 0.3254 -1.6302 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5433 0.9626 -0.5034 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4282 0.4418 0.7398 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7231 1.2033 1.9891 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5027 1.6644 0.1854 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7145 2.8726 1.0591 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4202 1.9736 -1.2836 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4810 -2.6863 -1.0457 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2615 -1.6292 1.7282 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1693 -2.7812 0.7628 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7463 -3.2707 1.7019 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1924 -4.3783 0.6934 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3936 -3.8142 0.1470 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0083 -0.8651 1.9165 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7410 -1.2271 -2.3692 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3005 0.6500 -2.6298 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4753 0.3304 1.8194 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8151 1.1249 2.0086 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4383 2.2606 2.0004 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3441 0.7505 2.9117 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8696 3.5626 0.9641 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6288 3.3978 0.7636 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8109 2.6105 2.1181 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4241 2.0845 -1.7049 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8747 1.2185 -1.8542 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8792 2.9134 -1.4422 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5429 2.1576 -1.6172 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 2 0 0 0 0
2 12 1 0 0 0 0
2 37 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 6 1 0 0 0 0
3 18 1 0 0 0 0
4 9 1 0 0 0 0
4 19 1 0 0 0 0
4 20 1 0 0 0 0
5 7 2 0 0 0 0
5 8 1 0 0 0 0
6 21 1 0 0 0 0
6 22 1 0 0 0 0
6 23 1 0 0 0 0
7 10 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 13 1 0 0 0 0
10 12 2 0 0 0 0
10 14 1 0 0 0 0
11 12 1 0 0 0 0
11 26 1 0 0 0 0
13 15 2 0 0 0 0
13 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 16 1 0 0 0 0
15 17 1 0 0 0 0
16 31 1 0 0 0 0
16 32 1 0 0 0 0
16 33 1 0 0 0 0
17 34 1 0 0 0 0
17 35 1 0 0 0 0
17 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(6S)-6-(4-hydroxy-3-methylphenyl)-2-methylhept-2-en-4-one
4.2 InChl
InChI=1S/C15H20O2/c1-10(2)7-14(16)9-11(3)13-5-6-15(17)12(4)8-13/h5-8,11,17H,9H2,1-4H3/t11-/m0/s1
4.3 InChlKey
IBJADFSTHKILPU-NSHDSACASA-N
4.4 Canonical SMILES
CC1=C(C=CC(=C1)C(C)CC(=O)C=C(C)C)O
4.5 lsomeric SMILES
CC1=C(C=CC(=C1)[C@@H](C)CC(=O)C=C(C)C)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
