3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 41 0 1 0 0 0 0 0999 V2000
1.7875 -1.1460 -1.7354 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3147 0.7327 1.6077 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2185 -2.4260 0.6578 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6904 1.5828 2.1828 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5823 0.8424 -0.1885 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2099 0.2040 -0.6865 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1330 -0.7017 -0.2927 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4428 -0.6557 -1.7084 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5928 -0.3016 -0.2590 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7332 0.1613 0.6074 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1676 0.2194 0.2499 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6164 -0.4547 -0.8900 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5632 -1.1842 0.2156 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9635 0.9656 -0.7094 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0726 0.9055 1.0643 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9781 -0.4710 -1.1957 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9040 -0.7999 0.2395 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3040 1.3500 -0.6854 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4303 0.9023 0.7420 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2743 0.4672 -0.2109 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8828 0.2116 -0.3824 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8999 -2.5556 2.0419 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8908 2.1516 -0.6646 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0008 -1.7230 0.0851 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1445 -1.2981 -2.3752 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4294 0.3516 -2.1456 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2224 1.6712 -1.0750 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3280 -1.0087 -2.0738 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6613 -1.4873 0.6080 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5217 2.3487 -1.0480 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1475 1.4301 1.3664 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4706 1.9846 2.6018 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7911 -2.3798 2.6524 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1062 -1.8607 2.3329 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5516 -3.5769 2.2186 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3454 -0.3205 -1.4943 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4243 2.9252 -0.0452 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9744 2.2811 -0.5751 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6421 2.2630 -1.7255 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 12 1 0 0 0 0
2 10 2 0 0 0 0
3 13 1 0 0 0 0
3 22 1 0 0 0 0
4 15 1 0 0 0 0
4 32 1 0 0 0 0
5 20 1 0 0 0 0
5 23 1 0 0 0 0
6 21 1 0 0 0 0
6 36 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
7 24 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 13 2 0 0 0 0
9 14 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
11 15 2 0 0 0 0
12 16 2 0 0 0 0
13 17 1 0 0 0 0
14 18 2 0 0 0 0
14 27 1 0 0 0 0
15 19 1 0 0 0 0
16 21 1 0 0 0 0
16 28 1 0 0 0 0
17 20 2 0 0 0 0
17 29 1 0 0 0 0
18 20 1 0 0 0 0
18 30 1 0 0 0 0
19 21 2 0 0 0 0
19 31 1 0 0 0 0
22 33 1 0 0 0 0
22 34 1 0 0 0 0
22 35 1 0 0 0 0
23 37 1 0 0 0 0
23 38 1 0 0 0 0
23 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-(2,4-dimethoxyphenyl)-5,7-dihydroxy-2,3-dihydrochromen-4-one
4.2 InChl
InChI=1S/C17H16O6/c1-21-10-3-4-11(14(7-10)22-2)12-8-23-15-6-9(18)5-13(19)16(15)17(12)20/h3-7,12,18-19H,8H2,1-2H3
4.3 InChlKey
LMLDNMHDNFCNCW-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC(=C(C=C1)C2COC3=CC(=CC(=C3C2=O)O)O)OC
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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 回回豆 |
Gram Chickpea |
Cicer arietinum |
7. 相关靶点
8. 相关疾病
