3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
30 32 0 1 0 0 0 0 0999 V2000
-0.1276 -0.8698 -0.0843 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5247 2.8756 -0.3531 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3680 -0.4113 0.2140 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8612 0.2884 0.3436 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4534 1.5225 -0.4591 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3401 0.0022 0.1906 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8525 0.5536 -0.0787 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0234 1.7600 -0.2792 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2308 -0.6968 -0.0151 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2436 0.6552 0.0033 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2552 0.5697 1.0770 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7867 -0.8291 -0.8363 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0057 -1.8520 0.0964 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0119 -0.5021 0.1353 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3950 -1.7530 0.1771 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6178 0.3056 0.9363 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1491 -1.0930 -0.9771 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0645 -0.5256 -0.0907 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6474 0.4338 1.4130 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9988 2.4059 -0.1091 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6412 1.3916 -1.5313 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7386 1.6216 -0.0444 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9195 1.2205 1.8799 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0961 -1.2728 -1.5481 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5347 -2.8307 0.1320 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9866 -2.6598 0.2726 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3308 0.7478 1.6260 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4977 -1.7377 -1.7786 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1254 -0.7304 -0.2008 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7394 -1.3061 0.2999 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 9 1 0 0 0 0
2 8 2 0 0 0 0
3 14 1 0 0 0 0
3 30 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 19 1 0 0 0 0
5 8 1 0 0 0 0
5 20 1 0 0 0 0
5 21 1 0 0 0 0
6 11 2 0 0 0 0
6 12 1 0 0 0 0
7 8 1 0 0 0 0
7 9 2 0 0 0 0
7 10 1 0 0 0 0
9 13 1 0 0 0 0
10 14 2 0 0 0 0
10 22 1 0 0 0 0
11 16 1 0 0 0 0
11 23 1 0 0 0 0
12 17 2 0 0 0 0
12 24 1 0 0 0 0
13 15 2 0 0 0 0
13 25 1 0 0 0 0
14 15 1 0 0 0 0
15 26 1 0 0 0 0
16 18 2 0 0 0 0
16 27 1 0 0 0 0
17 18 1 0 0 0 0
17 28 1 0 0 0 0
18 29 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-hydroxy-2-phenyl-2,3-dihydrochromen-4-one
4.2 InChl
InChI=1S/C15H12O3/c16-11-6-7-14-12(8-11)13(17)9-15(18-14)10-4-2-1-3-5-10/h1-8,15-16H,9H2
4.3 InChlKey
XYHWPQUEOOBIOW-UHFFFAOYSA-N
4.4 Canonical SMILES
C1C(OC2=C(C1=O)C=C(C=C2)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
7. 相关靶点
8. 相关疾病
