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
1.5208 -1.1367 -2.1285 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9310 -1.0768 -1.2778 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4116 -2.0219 0.3506 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0190 -1.7444 0.8446 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2355 -0.7508 0.2193 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1020 -3.0316 1.2730 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7398 -0.3852 -1.0134 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4541 0.0076 1.3535 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7581 -0.8060 -0.0922 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7263 1.5658 0.0153 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4927 0.7846 -1.1166 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2069 1.1771 1.2502 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2531 0.4662 0.5008 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5312 2.8163 -0.0944 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3685 1.1039 0.1054 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7709 2.3936 0.7710 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3203 0.6383 -0.9610 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3251 -2.5093 -0.6285 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0202 -1.3373 1.8623 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5960 -2.6766 0.8879 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1635 -2.6757 2.3070 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5518 -3.9791 1.2837 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1213 -3.2422 0.9303 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0586 -0.2762 2.3237 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8969 1.0904 -2.0787 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3801 1.7783 2.1389 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6610 0.8620 1.3211 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3051 2.7205 -0.8636 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8823 3.6593 -0.3514 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0426 3.0427 0.8473 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9550 -0.7123 -2.8883 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8493 3.1937 0.0275 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7415 2.2806 1.2651 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0483 2.7157 1.5285 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1635 1.2085 -1.8819 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3557 0.7925 -0.6368 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2322 -0.4266 -1.1875 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 31 1 0 0 0 0
2 9 2 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 11 1 0 0 0 0
8 12 2 0 0 0 0
8 24 1 0 0 0 0
9 13 1 0 0 0 0
10 11 2 0 0 0 0
10 12 1 0 0 0 0
10 14 1 0 0 0 0
11 25 1 0 0 0 0
12 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 32 1 0 0 0 0
16 33 1 0 0 0 0
16 34 1 0 0 0 0
17 35 1 0 0 0 0
17 36 1 0 0 0 0
17 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(6S)-6-(2-hydroxy-4-methylphenyl)-2-methylhept-2-en-4-one
4.2 InChl
InChI=1S/C15H20O2/c1-10(2)7-13(16)9-12(4)14-6-5-11(3)8-15(14)17/h5-8,12,17H,9H2,1-4H3/t12-/m0/s1
4.3 InChlKey
WYIJOOQDLOBLCP-LBPRGKRZSA-N
4.4 Canonical SMILES
CC1=CC(=C(C=C1)C(C)CC(=O)C=C(C)C)O
4.5 lsomeric SMILES
CC1=CC(=C(C=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
