3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 36 0 0 0 0 0 0 0999 V2000
-0.5499 -2.1205 0.0848 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3151 2.3960 -0.2833 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2366 1.8840 -0.2079 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7482 -0.5435 0.0342 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9902 2.0597 1.0743 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0793 2.0724 -1.1969 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3679 0.1731 -0.1001 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0868 -0.3117 -0.0309 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5683 -1.2032 0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7436 -1.6599 0.0667 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0103 0.6866 -0.1210 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4567 1.0451 -0.1808 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4280 0.0804 -0.0429 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8684 -1.7124 0.0232 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9589 -0.8455 -0.0573 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7531 0.5304 -0.1591 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7496 -2.6244 0.1531 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4284 -0.8879 0.0436 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0903 -2.2378 0.1414 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3469 -1.3909 -0.0332 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8573 1.4731 -0.1441 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2635 3.1366 0.9345 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0271 -2.7852 0.1046 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6031 1.2063 -0.2209 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4971 -3.6787 0.2296 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8670 -2.9949 0.2089 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7118 -1.4434 0.9974 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0287 -0.7620 -0.6157 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3852 -2.3943 -0.4706 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5636 2.6899 1.6482 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2619 3.1892 1.3799 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9295 4.1520 0.7045 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8584 0.4179 -0.0341 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2777 2.9947 1.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 10 1 0 0 0 0
2 12 1 0 0 0 0
2 22 1 0 0 0 0
3 11 2 0 0 0 0
4 18 1 0 0 0 0
4 33 1 0 0 0 0
5 21 1 0 0 0 0
5 34 1 0 0 0 0
6 21 2 0 0 0 0
7 9 2 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
8 10 2 0 0 0 0
8 11 1 0 0 0 0
8 13 1 0 0 0 0
9 14 1 0 0 0 0
10 17 1 0 0 0 0
12 16 2 0 0 0 0
13 18 2 0 0 0 0
13 21 1 0 0 0 0
14 15 2 0 0 0 0
14 23 1 0 0 0 0
15 16 1 0 0 0 0
15 20 1 0 0 0 0
16 24 1 0 0 0 0
17 19 2 0 0 0 0
17 25 1 0 0 0 0
18 19 1 0 0 0 0
19 26 1 0 0 0 0
20 27 1 0 0 0 0
20 28 1 0 0 0 0
20 29 1 0 0 0 0
22 30 1 0 0 0 0
22 31 1 0 0 0 0
22 32 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-hydroxy-8-methoxy-6-methyl-9-oxoxanthene-1-carboxylic acid
4.2 InChl
InChI=1S/C16H12O6/c1-7-5-10(21-2)13-11(6-7)22-9-4-3-8(17)12(16(19)20)14(9)15(13)18/h3-6,17H,1-2H3,(H,19,20)
4.3 InChlKey
BQOVQGSBHRLTFG-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC2=C(C(=C1)OC)C(=O)C3=C(O2)C=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
