3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
30 32 0 0 0 0 0 0 0999 V2000
0.0005 -1.7365 0.7302 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0003 1.8508 1.1906 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0023 3.1246 -0.7366 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.7178 -0.8581 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2507 -0.0498 -0.5168 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2503 -0.0500 -0.5163 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1811 -1.2101 0.2614 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1803 -1.2107 0.2612 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0011 2.0461 -0.1588 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5045 0.3964 -0.9607 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5045 0.3961 -0.9595 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3448 -1.9048 0.6039 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3435 -1.9064 0.6031 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6651 -0.3011 -0.6240 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6647 -0.3025 -0.6234 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5852 -1.4498 0.1602 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5841 -1.4519 0.1594 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0007 3.0418 1.9843 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0002 0.8909 -1.9429 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5834 1.2939 -1.5694 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5839 1.2939 -1.5675 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2904 -2.8041 1.2118 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2887 -2.8061 1.2103 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6311 0.0535 -0.9712 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6309 0.0519 -0.9704 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4887 -1.9916 0.4241 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4873 -1.9944 0.4226 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9015 3.6296 1.7840 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8990 3.6309 1.7830 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 2.7481 3.0373 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 8 1 0 0 0 0
2 9 1 0 0 0 0
2 18 1 0 0 0 0
3 9 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 9 1 0 0 0 0
4 19 1 0 0 0 0
5 7 1 0 0 0 0
5 10 2 0 0 0 0
6 8 1 0 0 0 0
6 11 2 0 0 0 0
7 12 2 0 0 0 0
8 13 2 0 0 0 0
10 14 1 0 0 0 0
10 20 1 0 0 0 0
11 15 1 0 0 0 0
11 21 1 0 0 0 0
12 16 1 0 0 0 0
12 22 1 0 0 0 0
13 17 1 0 0 0 0
13 23 1 0 0 0 0
14 16 2 0 0 0 0
14 24 1 0 0 0 0
15 17 2 0 0 0 0
15 25 1 0 0 0 0
16 26 1 0 0 0 0
17 27 1 0 0 0 0
18 28 1 0 0 0 0
18 29 1 0 0 0 0
18 30 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl 9H-xanthene-9-carboxylate
4.2 InChl
InChI=1S/C15H12O3/c1-17-15(16)14-10-6-2-4-8-12(10)18-13-9-5-3-7-11(13)14/h2-9,14H,1H3
4.3 InChlKey
RFHABUQANXJNQS-UHFFFAOYSA-N
4.4 Canonical SMILES
COC(=O)C1C2=CC=CC=C2OC3=CC=CC=C13
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
