3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
29 31 0 0 0 0 0 0 0999 V2000
-0.9158 -1.4251 -0.0436 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9494 1.1784 0.2849 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3790 -2.8410 -0.0287 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9137 2.6612 0.1718 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8228 -1.5812 0.1348 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3359 0.6659 0.1154 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2624 -0.7248 0.0394 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1653 0.6723 0.0172 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9142 1.4407 0.1076 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0932 -0.7187 -0.0534 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5743 1.3080 0.1977 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4369 -1.4800 0.0458 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7440 0.5480 0.2036 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6757 -0.8433 0.1278 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4028 1.3209 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2685 -1.4678 -0.1393 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5733 0.5669 -0.0842 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5067 -0.8247 -0.1547 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5731 1.5445 -0.9442 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6393 2.3912 0.2583 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4743 2.4034 0.0563 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2278 -2.5525 -0.1947 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5389 1.0643 -0.0964 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4201 -1.4086 -0.2217 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4441 -3.1058 -0.0794 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5791 -0.9790 0.2411 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9612 2.2781 -1.4784 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7388 0.6648 -1.5741 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5415 1.9976 -0.7151 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 10 1 0 0 0 0
2 13 1 0 0 0 0
2 19 1 0 0 0 0
3 12 1 0 0 0 0
3 25 1 0 0 0 0
4 9 2 0 0 0 0
5 14 1 0 0 0 0
5 26 1 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 11 2 0 0 0 0
7 12 2 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 15 2 0 0 0 0
10 16 2 0 0 0 0
11 13 1 0 0 0 0
11 20 1 0 0 0 0
12 14 1 0 0 0 0
13 14 2 0 0 0 0
15 17 1 0 0 0 0
15 21 1 0 0 0 0
16 18 1 0 0 0 0
16 22 1 0 0 0 0
17 18 2 0 0 0 0
17 23 1 0 0 0 0
18 24 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
4. 国际命名与标识
4.1 IUPAC Name
3,4-dihydroxy-2-methoxyxanthen-9-one
4.2 InChl
InChI=1S/C14H10O5/c1-18-10-6-8-11(15)7-4-2-3-5-9(7)19-14(8)13(17)12(10)16/h2-6,16-17H,1H3
4.3 InChlKey
QVBMBJBJZWDNSK-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C(=C2C(=C1)C(=O)C3=CC=CC=C3O2)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
