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
-1.1111 0.8047 0.0632 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1207 -2.7314 -0.1741 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2979 0.0693 0.1254 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8122 -0.0543 0.0894 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0279 -0.2861 0.0238 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1935 -1.1854 0.6221 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0409 0.9613 -0.4759 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7685 1.2750 0.9608 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9176 0.1364 -1.2835 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4433 -0.4083 -0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8038 -1.3012 0.5892 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6512 0.8455 -0.5086 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2320 -0.3748 -0.0385 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4828 0.7977 0.0435 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0518 -1.6026 -0.0847 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5271 -1.6640 -0.1059 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6277 -0.3217 -0.0543 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1269 2.0334 0.1108 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2694 0.9157 0.0125 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5208 2.0907 0.0950 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7168 -0.8249 0.6068 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7793 -1.9834 1.0707 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5017 1.8501 -0.8979 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4633 2.2273 0.5137 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8607 1.2809 1.0446 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3537 1.2317 1.9740 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6101 -0.7261 -1.8851 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0113 0.1309 -1.2222 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6184 1.0433 -1.8198 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3594 -2.1875 1.0341 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0751 1.6482 -0.9625 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5274 -2.5485 -0.1541 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2268 -1.2255 -0.1176 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5519 2.9531 0.1753 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3544 0.9647 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0246 3.0517 0.1470 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 14 1 0 0 0 0
2 16 2 0 0 0 0
3 4 1 0 0 0 0
3 8 1 0 0 0 0
3 9 1 0 0 0 0
3 21 1 0 0 0 0
4 6 2 0 0 0 0
4 7 1 0 0 0 0
5 10 1 0 0 0 0
5 11 2 0 0 0 0
5 12 1 0 0 0 0
6 11 1 0 0 0 0
6 22 1 0 0 0 0
7 12 2 0 0 0 0
7 23 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 15 2 0 0 0 0
11 30 1 0 0 0 0
12 31 1 0 0 0 0
13 14 1 0 0 0 0
13 16 1 0 0 0 0
13 17 2 0 0 0 0
14 18 2 0 0 0 0
15 16 1 0 0 0 0
15 32 1 0 0 0 0
17 19 1 0 0 0 0
17 33 1 0 0 0 0
18 20 1 0 0 0 0
18 34 1 0 0 0 0
19 20 2 0 0 0 0
19 35 1 0 0 0 0
20 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(4-propan-2-ylphenyl)chromen-4-one
4.2 InChl
InChI=1S/C18H16O2/c1-12(2)13-7-9-14(10-8-13)18-11-16(19)15-5-3-4-6-17(15)20-18/h3-12H,1-2H3
4.3 InChlKey
PYTOHIUBXSJKQH-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)C1=CC=C(C=C1)C2=CC(=O)C3=CC=CC=C3O2
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
