3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 47 0 0 0 0 0 0 0999 V2000
2.7824 -4.4724 1.2395 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7822 0.4427 1.0698 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4151 4.8006 -0.6673 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8839 -3.1437 -2.5252 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0715 0.2773 -2.6421 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5895 3.5482 0.0316 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9723 -5.0726 -1.3261 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8152 -0.6048 -1.4811 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6223 1.3783 -0.6899 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2051 0.2202 0.5370 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5867 -1.0252 0.7165 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6843 0.2774 0.6717 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4504 1.3540 0.2381 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8254 -1.8272 -0.3798 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4643 0.0592 -0.4447 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8999 1.3477 0.0972 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0569 -1.3374 1.9747 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2284 0.5468 1.9099 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2839 2.5947 0.0538 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5686 -2.9954 -0.2098 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8523 0.1131 -0.3167 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5694 2.4721 -0.2008 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8002 -2.5055 2.1445 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6165 0.6006 2.0377 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0560 -3.3345 1.0522 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4283 0.3838 0.9244 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3522 3.7344 -0.2439 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8326 3.7561 -0.3940 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8237 -3.8480 -1.3627 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6825 -0.1150 -1.4915 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0270 2.3744 -0.3231 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4265 -1.5522 -1.3530 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9970 -0.1625 -1.4009 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4701 0.4367 0.2373 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8642 -0.6993 2.8325 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6061 0.7177 2.7837 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3615 2.6566 0.1464 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1735 -2.7573 3.1336 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0514 0.8130 3.0107 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1859 4.6649 -0.3834 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0325 -4.5391 2.1770 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9939 0.6411 1.9981 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0551 -3.7255 -3.2962 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6375 0.1203 -3.4279 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5678 3.5239 -0.0367 H 0 0 0 0 0 0 0 0 0 0 0 0
1 25 1 0 0 0 0
1 41 1 0 0 0 0
2 26 1 0 0 0 0
2 42 1 0 0 0 0
3 28 2 0 0 0 0
4 29 1 0 0 0 0
4 43 1 0 0 0 0
5 30 1 0 0 0 0
5 44 1 0 0 0 0
6 31 1 0 0 0 0
6 45 1 0 0 0 0
7 29 2 0 0 0 0
8 30 2 0 0 0 0
9 31 2 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 13 2 0 0 0 0
11 14 2 0 0 0 0
11 17 1 0 0 0 0
12 15 2 0 0 0 0
12 18 1 0 0 0 0
13 16 1 0 0 0 0
13 19 1 0 0 0 0
14 20 1 0 0 0 0
14 32 1 0 0 0 0
15 21 1 0 0 0 0
15 33 1 0 0 0 0
16 22 2 0 0 0 0
16 34 1 0 0 0 0
17 23 2 0 0 0 0
17 35 1 0 0 0 0
18 24 2 0 0 0 0
18 36 1 0 0 0 0
19 27 2 0 0 0 0
19 37 1 0 0 0 0
20 25 2 0 0 0 0
20 29 1 0 0 0 0
21 26 2 0 0 0 0
21 30 1 0 0 0 0
22 28 1 0 0 0 0
22 31 1 0 0 0 0
23 25 1 0 0 0 0
23 38 1 0 0 0 0
24 26 1 0 0 0 0
24 39 1 0 0 0 0
27 28 1 0 0 0 0
27 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-[(3-carboxy-4-hydroxyphenyl)-(3-carboxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-2-hydroxybenzoic acid
4.2 InChl
InChI=1S/C22H14O9/c23-16-4-1-10(7-13(16)20(26)27)19(11-2-5-17(24)14(8-11)21(28)29)12-3-6-18(25)15(9-12)22(30)31/h1-9,23-24H,(H,26,27)(H,28,29)(H,30,31)
4.3 InChlKey
GIXWDMTZECRIJT-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC(=C(C=C1C(=C2C=CC(=O)C(=C2)C(=O)O)C3=CC(=C(C=C3)O)C(=O)O)C(=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
