3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 38 0 0 0 0 0 0 0999 V2000
0.7989 0.8355 -0.6681 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9305 -2.7677 0.2182 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2912 -0.6204 0.3917 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6226 -1.8440 -1.2078 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5396 0.7335 -0.4320 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1582 -0.5136 -0.3457 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2815 0.5674 0.0545 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5828 1.4957 0.3233 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5293 -0.5967 -0.1025 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9757 0.9385 0.2975 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2918 1.8976 -0.2750 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6628 1.8146 -0.0316 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7106 0.4804 0.3099 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2953 -0.1539 1.0961 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9347 1.5198 -0.5245 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3909 -1.7409 -0.5061 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5904 -0.6716 1.0724 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2297 1.0021 -0.5483 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5575 -0.0935 0.2503 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5389 1.7487 0.4845 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2621 -4.0314 0.1431 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1509 1.3655 1.3251 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6001 2.5719 0.1123 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0213 -1.5649 -0.0487 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8256 2.8764 -0.3482 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2106 2.7447 0.0826 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5485 -0.6140 1.7375 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6898 2.3723 -1.1521 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8454 -1.5255 1.6933 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9827 1.4517 -1.1889 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5657 -0.4969 0.2314 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5047 2.3510 -0.4269 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1836 2.3165 1.3483 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5821 1.4722 0.6680 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7614 -3.9392 0.5184 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2644 -4.3983 -0.8876 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8054 -4.7420 0.7714 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 8 1 0 0 0 0
2 16 1 0 0 0 0
2 21 1 0 0 0 0
3 13 2 0 0 0 0
4 16 2 0 0 0 0
5 6 2 0 0 0 0
5 11 1 0 0 0 0
6 9 1 0 0 0 0
6 16 1 0 0 0 0
7 9 2 0 0 0 0
7 12 1 0 0 0 0
7 13 1 0 0 0 0
8 10 1 0 0 0 0
8 22 1 0 0 0 0
8 23 1 0 0 0 0
9 24 1 0 0 0 0
10 14 2 0 0 0 0
10 15 1 0 0 0 0
11 12 2 0 0 0 0
11 25 1 0 0 0 0
12 26 1 0 0 0 0
13 20 1 0 0 0 0
14 17 1 0 0 0 0
14 27 1 0 0 0 0
15 18 2 0 0 0 0
15 28 1 0 0 0 0
17 19 2 0 0 0 0
17 29 1 0 0 0 0
18 19 1 0 0 0 0
18 30 1 0 0 0 0
19 31 1 0 0 0 0
20 32 1 0 0 0 0
20 33 1 0 0 0 0
20 34 1 0 0 0 0
21 35 1 0 0 0 0
21 36 1 0 0 0 0
21 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl 5-acetyl-2-phenylmethoxybenzoate
4.2 InChl
InChI=1S/C17H16O4/c1-12(18)14-8-9-16(15(10-14)17(19)20-2)21-11-13-6-4-3-5-7-13/h3-10H,11H2,1-2H3
4.3 InChlKey
CCBVZNHYLQHOLD-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=O)C1=CC(=C(C=C1)OCC2=CC=CC=C2)C(=O)OC
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
