3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
32 34 0 0 0 0 0 0 0999 V2000
-0.2940 -2.1631 0.0085 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4019 1.8760 -0.1189 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8063 1.9976 0.1521 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1973 1.9274 0.0199 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6423 0.3110 -0.2424 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0057 -0.0964 -0.0526 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4933 -0.0369 0.0783 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8996 -1.4871 -0.0518 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4539 -1.4310 0.0712 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2252 0.7058 0.0152 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2581 0.5201 -0.1162 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7146 0.6386 0.1440 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0554 -2.2681 -0.1151 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6459 -2.1560 0.1307 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4090 -0.2656 -0.1794 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3081 -1.6570 -0.1788 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9019 -0.0914 0.2031 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8680 -1.4859 0.1965 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5368 2.5147 1.1485 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9165 2.6474 -1.1127 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9881 -3.3529 -0.1153 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6308 -3.2427 0.1262 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2028 -2.2719 -0.2279 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8601 0.4192 0.2553 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7944 -2.0511 0.2429 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5310 1.2754 -0.3000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7693 2.1777 1.8527 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4270 3.5927 1.0017 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5292 2.3197 1.5663 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1648 2.2819 -1.8197 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7639 3.7195 -0.9618 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9183 2.4914 -1.5249 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 9 1 0 0 0 0
2 11 1 0 0 0 0
2 19 1 0 0 0 0
3 12 1 0 0 0 0
3 20 1 0 0 0 0
4 10 2 0 0 0 0
5 15 1 0 0 0 0
5 26 1 0 0 0 0
6 8 2 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
7 9 2 0 0 0 0
7 10 1 0 0 0 0
7 12 1 0 0 0 0
8 13 1 0 0 0 0
9 14 1 0 0 0 0
11 15 2 0 0 0 0
12 17 2 0 0 0 0
13 16 2 0 0 0 0
13 21 1 0 0 0 0
14 18 2 0 0 0 0
14 22 1 0 0 0 0
15 16 1 0 0 0 0
16 23 1 0 0 0 0
17 18 1 0 0 0 0
17 24 1 0 0 0 0
18 25 1 0 0 0 0
19 27 1 0 0 0 0
19 28 1 0 0 0 0
19 29 1 0 0 0 0
20 30 1 0 0 0 0
20 31 1 0 0 0 0
20 32 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-hydroxy-1,8-dimethoxyxanthen-9-one
4.2 InChl
InChI=1S/C15H12O5/c1-18-9-4-3-5-10-12(9)14(17)13-11(20-10)7-6-8(16)15(13)19-2/h3-7,16H,1-2H3
4.3 InChlKey
GBFMELJNPSCLBJ-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC=CC2=C1C(=O)C3=C(O2)C=CC(=C3OC)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
