3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 44 0 0 0 0 0 0 0999 V2000
-1.7552 -1.2696 -0.6754 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2986 -0.9400 0.0418 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0876 2.1035 1.6672 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6632 -0.2469 -1.4684 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7889 -0.6160 1.5624 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3119 2.6920 1.6939 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5447 0.5056 2.2702 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4093 -2.2961 -0.2762 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9832 -2.3709 -0.2963 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0144 0.2192 -0.2690 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1620 -3.4059 0.1077 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6233 -3.5557 0.0674 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9063 0.6905 -0.0899 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0974 -1.0685 -0.6507 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8150 1.3980 0.4496 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5219 -4.5908 0.4715 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8707 -4.6657 0.4514 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1052 -0.4312 0.3799 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9401 0.1863 -1.3119 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8716 1.9202 0.5675 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5413 2.5437 0.1253 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7171 0.5224 -1.2124 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6666 1.3321 -1.6362 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4672 2.5108 -0.9176 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6476 2.9818 0.1025 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4933 1.5840 -1.6774 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4585 2.8138 -1.0200 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8547 1.4535 1.5429 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2486 -3.3852 0.1202 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7079 -3.6206 0.0536 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1077 -5.4562 0.7673 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3691 -5.5884 0.7339 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1010 -0.7291 -1.8748 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4181 3.4735 0.6745 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7792 -0.4263 -1.7389 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3880 1.3062 -2.4476 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0352 3.4020 -1.1684 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6256 3.9423 0.6103 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1275 1.4525 -2.5492 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0635 3.6401 -1.3816 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5507 1.3140 1.8406 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6642 2.7193 2.4302 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 18 1 0 0 0 0
2 10 1 0 0 0 0
2 14 1 0 0 0 0
3 20 1 0 0 0 0
3 41 1 0 0 0 0
4 14 2 0 0 0 0
5 18 2 0 0 0 0
6 28 1 0 0 0 0
6 42 1 0 0 0 0
7 28 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 12 2 0 0 0 0
10 15 1 0 0 0 0
10 19 2 0 0 0 0
11 16 1 0 0 0 0
11 29 1 0 0 0 0
12 17 1 0 0 0 0
12 30 1 0 0 0 0
13 18 1 0 0 0 0
13 20 1 0 0 0 0
13 22 2 0 0 0 0
15 21 2 0 0 0 0
15 28 1 0 0 0 0
16 17 2 0 0 0 0
16 31 1 0 0 0 0
17 32 1 0 0 0 0
19 23 1 0 0 0 0
19 33 1 0 0 0 0
20 25 2 0 0 0 0
21 24 1 0 0 0 0
21 34 1 0 0 0 0
22 26 1 0 0 0 0
22 35 1 0 0 0 0
23 24 2 0 0 0 0
23 36 1 0 0 0 0
24 37 1 0 0 0 0
25 27 1 0 0 0 0
25 38 1 0 0 0 0
26 27 2 0 0 0 0
26 39 1 0 0 0 0
27 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[2-(2-hydroxybenzoyl)oxybenzoyl]oxybenzoic acid
4.2 InChl
InChI=1S/C21H14O7/c22-16-10-4-1-7-13(16)20(25)28-18-12-6-3-9-15(18)21(26)27-17-11-5-2-8-14(17)19(23)24/h1-12,22H,(H,23,24)
4.3 InChlKey
YVJQWLQBUBZFTE-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C(=C1)C(=O)OC2=CC=CC=C2C(=O)OC3=CC=CC=C3C(=O)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
