3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
33 34 0 0 0 0 0 0 0999 V2000
-1.8259 -0.2057 2.3330 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2863 -3.3627 -0.8960 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1373 3.1761 0.2279 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9341 -0.2645 -1.9678 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5650 -2.7613 0.8844 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0455 1.9815 0.5414 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7478 -0.8773 0.0641 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1861 -0.1411 0.6665 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2452 -1.3586 0.1918 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9550 0.8429 0.3016 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6340 0.9637 0.7330 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4211 -0.3786 -0.1845 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5662 -1.4793 -0.2395 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5954 0.0207 1.1358 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6716 0.4266 0.2460 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6231 -2.5270 0.1229 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4060 0.6803 -1.0996 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9696 0.5625 0.7382 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8238 2.0108 0.3723 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7956 -0.5364 -0.6424 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4383 1.0699 -1.9531 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0019 0.9520 -0.1151 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7362 1.2057 -1.4608 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2499 1.8999 1.1288 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9529 -2.4266 -0.6090 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4114 0.5865 -1.5246 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2032 0.3707 1.7822 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2320 1.2674 -3.0010 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0128 1.0578 0.2678 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5400 1.5089 -2.1252 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8758 -4.1459 -0.9359 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7290 3.9570 0.2763 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8617 -0.3733 -2.2679 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 2 0 0 0 0
2 16 1 0 0 0 0
2 31 1 0 0 0 0
3 19 1 0 0 0 0
3 32 1 0 0 0 0
4 20 1 0 0 0 0
4 33 1 0 0 0 0
5 16 2 0 0 0 0
6 19 2 0 0 0 0
7 20 2 0 0 0 0
8 9 1 0 0 0 0
8 11 2 0 0 0 0
8 14 1 0 0 0 0
9 13 2 0 0 0 0
9 16 1 0 0 0 0
10 11 1 0 0 0 0
10 12 2 0 0 0 0
10 19 1 0 0 0 0
11 24 1 0 0 0 0
12 13 1 0 0 0 0
12 20 1 0 0 0 0
13 25 1 0 0 0 0
14 15 1 0 0 0 0
15 17 2 0 0 0 0
15 18 1 0 0 0 0
17 21 1 0 0 0 0
17 26 1 0 0 0 0
18 22 2 0 0 0 0
18 27 1 0 0 0 0
21 23 2 0 0 0 0
21 28 1 0 0 0 0
22 23 1 0 0 0 0
22 29 1 0 0 0 0
23 30 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-benzoylbenzene-1,2,4-tricarboxylic acid
4.2 InChl
InChI=1S/C16H10O7/c17-13(8-4-2-1-3-5-8)9-6-11(15(20)21)12(16(22)23)7-10(9)14(18)19/h1-7H,(H,18,19)(H,20,21)(H,22,23)
4.3 InChlKey
OGQPSIOWWYARAZ-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)C(=O)C2=CC(=C(C=C2C(=O)O)C(=O)O)C(=O)O
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
