3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 38 0 0 0 0 0 0 0999 V2000
-0.9014 -0.9057 -0.4900 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7561 -0.2444 1.5971 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4275 -0.4940 0.9559 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0627 2.6560 -0.0434 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7925 2.5703 0.4829 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2239 0.1537 -0.7066 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2111 0.2928 -0.4009 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9512 0.2468 0.1117 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2471 -0.9061 -0.2285 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7726 1.4757 -0.0918 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1561 -0.1093 0.2992 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2266 1.5241 0.1948 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6499 0.2884 -2.0296 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5087 -0.2370 -0.0167 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3234 0.1858 0.3671 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9120 -2.1295 -0.3158 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0025 0.1608 -2.3453 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9320 -0.1018 -1.3388 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9861 -1.0390 0.2796 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2820 -2.1945 -0.0612 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3068 0.6705 2.5408 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7050 -1.8638 1.2396 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9387 0.4928 -2.8265 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8887 1.0744 0.6335 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3713 -3.0340 -0.5807 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3323 0.2660 -3.3748 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9842 -0.1992 -1.5922 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0529 -1.0933 0.4770 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8016 -3.1459 -0.1285 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8713 2.4876 -0.2471 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5336 0.8945 3.2818 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6146 1.6137 2.0757 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1500 0.2096 3.0626 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1237 -2.3601 0.3583 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7982 -2.3819 1.5675 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4416 -1.9039 2.0467 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 9 1 0 0 0 0
2 11 1 0 0 0 0
2 21 1 0 0 0 0
3 14 1 0 0 0 0
3 22 1 0 0 0 0
4 10 1 0 0 0 0
4 30 1 0 0 0 0
5 12 2 0 0 0 0
6 7 1 0 0 0 0
6 11 2 0 0 0 0
6 13 1 0 0 0 0
7 10 2 0 0 0 0
8 9 1 0 0 0 0
8 12 1 0 0 0 0
8 15 2 0 0 0 0
9 16 2 0 0 0 0
10 12 1 0 0 0 0
11 14 1 0 0 0 0
13 17 2 0 0 0 0
13 23 1 0 0 0 0
14 18 2 0 0 0 0
15 19 1 0 0 0 0
15 24 1 0 0 0 0
16 20 1 0 0 0 0
16 25 1 0 0 0 0
17 18 1 0 0 0 0
17 26 1 0 0 0 0
18 27 1 0 0 0 0
19 20 2 0 0 0 0
19 28 1 0 0 0 0
20 29 1 0 0 0 0
21 31 1 0 0 0 0
21 32 1 0 0 0 0
21 33 1 0 0 0 0
22 34 1 0 0 0 0
22 35 1 0 0 0 0
22 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(2,3-dimethoxyphenyl)-3-hydroxychromen-4-one
4.2 InChl
InChI=1S/C17H14O5/c1-20-13-9-5-7-11(16(13)21-2)17-15(19)14(18)10-6-3-4-8-12(10)22-17/h3-9,19H,1-2H3
4.3 InChlKey
KEUIFZDBIBQKJD-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC=CC(=C1OC)C2=C(C(=O)C3=CC=CC=C3O2)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
