3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 38 0 0 0 0 0 0 0999 V2000
1.5781 -0.6652 1.0003 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3848 1.8435 0.0433 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0824 -0.6617 -0.6605 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4768 0.5337 -0.5418 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3952 0.6115 0.5245 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3505 1.8863 0.7582 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2526 -0.6122 0.6558 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9969 2.4209 -0.5257 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7448 0.6453 0.1734 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4390 -0.5448 -0.0439 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4337 -1.8027 0.4403 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4565 -1.2912 0.0748 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7834 -1.7688 0.0897 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8335 -0.6510 0.1564 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7251 3.7342 -0.2875 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8484 -0.5344 -0.4111 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8200 -1.2981 -0.8017 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5894 -1.8452 -0.6444 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3193 2.6457 1.1818 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1203 1.7405 1.5269 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7037 1.6860 -0.9284 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2310 2.5746 -1.2958 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0624 -2.7630 0.5495 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5238 -2.3567 0.3229 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0748 -1.1978 -0.9505 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2814 -2.7203 -0.0672 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2135 -0.7114 1.1843 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7615 0.4249 -0.0475 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1748 4.0929 -1.2186 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0370 4.5037 0.0763 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5242 3.6098 0.4503 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9406 -2.3629 -0.5783 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4878 -1.1868 -1.8387 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2357 1.7404 -0.4074 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5965 -2.4452 0.2692 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1398 -2.3927 -1.4768 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6285 -1.6249 -0.9096 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6912 -1.0943 -1.2832 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 12 1 0 0 0 0
2 9 1 0 0 0 0
2 34 1 0 0 0 0
3 17 1 0 0 0 0
3 38 1 0 0 0 0
4 16 2 0 0 0 0
5 6 1 0 0 0 0
5 7 2 0 0 0 0
5 9 1 0 0 0 0
6 8 1 0 0 0 0
6 19 1 0 0 0 0
6 20 1 0 0 0 0
7 11 1 0 0 0 0
8 15 1 0 0 0 0
8 21 1 0 0 0 0
8 22 1 0 0 0 0
9 10 2 0 0 0 0
10 13 1 0 0 0 0
10 16 1 0 0 0 0
11 13 2 0 0 0 0
11 23 1 0 0 0 0
12 14 1 0 0 0 0
12 24 1 0 0 0 0
12 25 1 0 0 0 0
13 26 1 0 0 0 0
14 17 1 0 0 0 0
14 27 1 0 0 0 0
14 28 1 0 0 0 0
15 29 1 0 0 0 0
15 30 1 0 0 0 0
15 31 1 0 0 0 0
16 18 1 0 0 0 0
17 32 1 0 0 0 0
17 33 1 0 0 0 0
18 35 1 0 0 0 0
18 36 1 0 0 0 0
18 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[2-hydroxy-4-(3-hydroxypropoxy)-3-propylphenyl]ethanone
4.2 InChl
InChI=1S/C14H20O4/c1-3-5-12-13(18-9-4-8-15)7-6-11(10(2)16)14(12)17/h6-7,15,17H,3-5,8-9H2,1-2H3
4.3 InChlKey
OYPWIYNMSLJGHE-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCC1=C(C=CC(=C1O)C(=O)C)OCCCO
4.5 lsomeric SMILES
-
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
