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
-0.4956 -4.2432 0.1788 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.1159 -1.8068 0.0771 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2103 2.0537 -0.2060 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2464 2.9165 -0.1801 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3453 -0.9800 -0.1542 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0005 1.8093 0.9918 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0082 1.8451 -1.3099 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7519 -0.2414 -0.0822 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6122 0.5807 -0.0559 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9988 -0.7557 0.0403 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2278 -1.5300 0.0156 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1773 0.8980 -0.1228 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1334 -0.0393 -0.1401 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5709 1.5968 -0.0880 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3556 -1.0794 0.1051 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3167 -0.0684 0.0735 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0920 -2.6263 0.0560 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9916 -1.1383 -0.0995 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9248 1.2671 -0.0229 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4722 -2.4295 -0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7492 1.2814 -0.2426 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7654 -0.4165 0.1443 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6060 3.1062 1.0232 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6593 -2.1211 0.1786 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6733 2.0558 -0.0491 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1521 -3.2780 0.0295 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1642 -0.5704 -0.8633 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3398 0.3789 0.6314 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9245 -1.3294 0.7282 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2843 3.0282 -0.2180 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5858 -0.0421 -0.2157 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7438 3.3923 2.0692 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5839 3.0776 0.5335 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9528 3.8389 0.5403 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
2 10 1 0 0 0 0
2 11 1 0 0 0 0
3 12 2 0 0 0 0
4 14 1 0 0 0 0
4 30 1 0 0 0 0
5 18 1 0 0 0 0
5 31 1 0 0 0 0
6 21 1 0 0 0 0
6 23 1 0 0 0 0
7 21 2 0 0 0 0
8 11 1 0 0 0 0
8 12 1 0 0 0 0
8 13 2 0 0 0 0
9 10 1 0 0 0 0
9 12 1 0 0 0 0
9 14 2 0 0 0 0
10 15 2 0 0 0 0
11 17 2 0 0 0 0
13 18 1 0 0 0 0
13 21 1 0 0 0 0
14 19 1 0 0 0 0
15 16 1 0 0 0 0
15 24 1 0 0 0 0
16 19 2 0 0 0 0
16 22 1 0 0 0 0
17 20 1 0 0 0 0
18 20 2 0 0 0 0
19 25 1 0 0 0 0
20 26 1 0 0 0 0
22 27 1 0 0 0 0
22 28 1 0 0 0 0
22 29 1 0 0 0 0
23 32 1 0 0 0 0
23 33 1 0 0 0 0
23 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl 4-chloro-2,8-dihydroxy-6-methyl-9-oxoxanthene-1-carboxylate
4.2 InChl
InChI=1S/C16H11ClO6/c1-6-3-8(18)11-10(4-6)23-15-7(17)5-9(19)12(16(21)22-2)13(15)14(11)20/h3-5,18-19H,1-2H3
4.3 InChlKey
MPIBVPSYWGPCFR-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=C2C(=C1)OC3=C(C=C(C(=C3C2=O)C(=O)OC)O)Cl)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
