3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
31 33 0 0 0 0 0 0 0999 V2000
0.3885 0.7845 0.0660 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0837 0.0508 0.0213 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0157 -3.0265 -0.2549 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5110 -0.7241 -0.0594 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9636 0.5531 0.0500 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2456 -0.3002 -0.0398 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6047 -1.8782 -0.1615 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6772 0.0607 -0.0072 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8965 -0.9003 -0.0698 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8407 -1.5761 -0.1430 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8010 1.6642 0.1504 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7318 0.2130 0.0301 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1855 1.4925 0.1401 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6129 -0.8268 0.5301 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1024 1.2917 -0.5133 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9650 -0.4856 0.5610 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4545 1.6328 -0.4826 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3859 0.7441 0.0546 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8793 1.2302 0.1277 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3342 -1.8915 -0.1543 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5126 -2.4211 -0.2378 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3829 2.6636 0.2364 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7784 2.3972 0.2213 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3233 -1.7844 0.9543 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3994 2.0000 -0.9452 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6901 -1.1749 0.9837 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7827 2.5896 -0.8782 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4386 1.0100 0.0794 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7198 1.7385 1.0848 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9279 0.9157 0.1044 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7270 1.8973 -0.7276 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 6 1 0 0 0 0
2 12 1 0 0 0 0
2 19 1 0 0 0 0
3 7 2 0 0 0 0
4 5 2 0 0 0 0
4 7 1 0 0 0 0
4 9 1 0 0 0 0
5 11 1 0 0 0 0
6 8 1 0 0 0 0
6 10 2 0 0 0 0
7 10 1 0 0 0 0
8 14 2 0 0 0 0
8 15 1 0 0 0 0
9 12 2 0 0 0 0
9 20 1 0 0 0 0
10 21 1 0 0 0 0
11 13 2 0 0 0 0
11 22 1 0 0 0 0
12 13 1 0 0 0 0
13 23 1 0 0 0 0
14 16 1 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 18 2 0 0 0 0
16 26 1 0 0 0 0
17 18 1 0 0 0 0
17 27 1 0 0 0 0
18 28 1 0 0 0 0
19 29 1 0 0 0 0
19 30 1 0 0 0 0
19 31 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-methoxy-2-phenylchromen-4-one
4.2 InChl
InChI=1S/C16H12O3/c1-18-12-7-8-15-13(9-12)14(17)10-16(19-15)11-5-3-2-4-6-11/h2-10H,1H3
4.3 InChlKey
XZQLSABETMKIGG-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC2=C(C=C1)OC(=CC2=O)C3=CC=CC=C3
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 |
| 白茅根 |
Lalang Grass Rhizome |
Rhizoma Imperatae |
7. 相关靶点
8. 相关疾病
