3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 35 0 0 0 0 0 0 0999 V2000
-0.0223 -0.1656 -1.1494 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1919 2.0876 0.4358 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5175 2.5999 1.8288 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6521 0.8464 1.6387 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4727 -2.5014 2.1949 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6383 -0.8053 1.7993 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9106 -3.0067 -0.8903 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9647 2.6748 -1.2671 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4693 -2.1061 -2.3994 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5337 1.5812 -2.6537 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1470 0.0860 -0.4530 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1686 -0.3140 -0.4273 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2245 -0.7948 -0.5460 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2450 1.2261 0.3444 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2552 0.5380 -0.6250 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4001 -0.5354 0.1584 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4207 1.4855 1.0489 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2458 -1.3341 0.5207 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4982 0.6047 0.9558 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4188 0.3700 0.1255 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4094 -1.5022 1.2712 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4960 -0.6502 1.0736 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1443 -1.9913 -1.3725 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1954 1.6070 -1.6121 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2543 -1.2046 0.0868 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4062 -2.0083 0.6714 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2799 1.0167 -0.0254 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4406 2.8149 1.0322 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4003 2.6128 2.2377 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2860 0.1319 1.4557 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6304 -2.9876 2.1949 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2815 -0.1276 1.5291 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8508 -3.8082 -1.4528 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9186 3.3897 -1.9374 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 12 1 0 0 0 0
2 14 1 0 0 0 0
2 28 1 0 0 0 0
3 17 1 0 0 0 0
3 29 1 0 0 0 0
4 19 1 0 0 0 0
4 30 1 0 0 0 0
5 21 1 0 0 0 0
5 31 1 0 0 0 0
6 22 1 0 0 0 0
6 32 1 0 0 0 0
7 23 1 0 0 0 0
7 33 1 0 0 0 0
8 24 1 0 0 0 0
8 34 1 0 0 0 0
9 23 2 0 0 0 0
10 24 2 0 0 0 0
11 13 1 0 0 0 0
11 14 2 0 0 0 0
12 15 1 0 0 0 0
12 18 2 0 0 0 0
13 16 2 0 0 0 0
13 23 1 0 0 0 0
14 17 1 0 0 0 0
15 20 2 0 0 0 0
15 24 1 0 0 0 0
16 19 1 0 0 0 0
16 25 1 0 0 0 0
17 19 2 0 0 0 0
18 21 1 0 0 0 0
18 26 1 0 0 0 0
20 22 1 0 0 0 0
20 27 1 0 0 0 0
21 22 2 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(2-carboxy-4,5-dihydroxyphenoxy)-3,4,5-trihydroxybenzoic acid
4.2 InChl
InChI=1S/C14H10O10/c15-6-1-4(13(20)21)9(3-7(6)16)24-12-5(14(22)23)2-8(17)10(18)11(12)19/h1-3,15-19H,(H,20,21)(H,22,23)
4.3 InChlKey
NDIGUMOMRRLMDU-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=C(C(=CC(=C1O)O)OC2=C(C(=C(C=C2C(=O)O)O)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
