3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
30 31 0 0 0 0 0 0 0999 V2000
-0.4794 0.5578 2.2966 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0268 -2.2656 -0.6330 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7490 -1.8842 1.2434 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8253 0.9440 0.3942 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7051 -0.0559 0.0484 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4695 0.6027 1.0574 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6832 0.3305 0.3042 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0818 2.2760 0.1544 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9057 0.2934 -0.5702 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2824 2.6250 -0.4640 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1942 1.6338 -0.8262 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6653 0.3822 -1.0897 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8653 0.0172 0.9753 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4324 -1.4645 0.3021 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8294 0.1209 -1.8124 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0293 -0.2443 0.2526 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0113 -0.1924 -1.1413 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8302 -3.6766 -0.4916 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3759 3.0521 0.4345 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6445 -0.4522 -0.8522 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5074 3.6687 -0.6627 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1304 1.9064 -1.3047 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7680 0.6210 -1.6523 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9059 -0.0301 2.0603 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8159 0.1608 -2.8978 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9498 -0.4884 0.7747 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9176 -0.3962 -1.7039 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7654 -3.9177 -0.5622 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2422 -4.0209 0.4616 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3598 -4.1775 -1.3062 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 2 0 0 0 0
2 14 1 0 0 0 0
2 18 1 0 0 0 0
3 14 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 8 2 0 0 0 0
5 9 2 0 0 0 0
5 14 1 0 0 0 0
6 7 1 0 0 0 0
7 12 2 0 0 0 0
7 13 1 0 0 0 0
8 10 1 0 0 0 0
8 19 1 0 0 0 0
9 11 1 0 0 0 0
9 20 1 0 0 0 0
10 11 2 0 0 0 0
10 21 1 0 0 0 0
11 22 1 0 0 0 0
12 15 1 0 0 0 0
12 23 1 0 0 0 0
13 16 2 0 0 0 0
13 24 1 0 0 0 0
15 17 2 0 0 0 0
15 25 1 0 0 0 0
16 17 1 0 0 0 0
16 26 1 0 0 0 0
17 27 1 0 0 0 0
18 28 1 0 0 0 0
18 29 1 0 0 0 0
18 30 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl 2-benzoylbenzoate
4.2 InChl
InChI=1S/C15H12O3/c1-18-15(17)13-10-6-5-9-12(13)14(16)11-7-3-2-4-8-11/h2-10H,1H3
4.3 InChlKey
NQSMEZJWJJVYOI-UHFFFAOYSA-N
4.4 Canonical SMILES
COC(=O)C1=CC=CC=C1C(=O)C2=CC=CC=C2
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
