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
0.3429 -0.9760 -0.0294 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9820 2.7128 -0.7625 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5022 1.4944 1.6995 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4163 0.2222 0.1952 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0191 1.3335 -0.7580 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8851 -0.1021 0.0211 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4849 1.6130 -0.5508 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3119 0.4584 -0.1431 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6957 -0.7777 0.0730 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8555 0.5507 0.7824 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2658 -1.0658 -0.9134 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6972 0.5880 -0.0171 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4721 -1.8950 0.3832 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2043 0.2401 0.6094 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4661 -0.5285 0.3134 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6146 -1.3764 -1.0864 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8558 -1.7681 0.5083 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5839 -0.7235 -0.3251 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2403 0.5175 1.2397 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5466 2.2513 -0.5628 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1196 1.0480 -1.8075 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5335 -1.5797 -1.5300 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1934 1.5404 -0.1812 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0063 -2.8644 0.5391 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9702 0.7411 1.1955 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5439 -0.4345 0.4107 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9107 -2.1243 -1.8162 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4594 -2.6359 0.7581 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6341 -0.9647 -0.4605 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3052 1.8365 2.1286 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 7 2 0 0 0 0
3 10 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 7 1 0 0 0 0
5 20 1 0 0 0 0
5 21 1 0 0 0 0
6 10 1 0 0 0 0
6 11 2 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
8 12 2 0 0 0 0
9 13 2 0 0 0 0
10 14 2 0 0 0 0
11 16 1 0 0 0 0
11 22 1 0 0 0 0
12 15 1 0 0 0 0
12 23 1 0 0 0 0
13 17 1 0 0 0 0
13 24 1 0 0 0 0
14 18 1 0 0 0 0
14 25 1 0 0 0 0
15 17 2 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 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
2-(2-hydroxyphenyl)-2,3-dihydrochromen-4-one
4.2 InChl
InChI=1S/C15H12O3/c16-12-7-3-1-5-10(12)15-9-13(17)11-6-2-4-8-14(11)18-15/h1-8,15-16H,9H2
4.3 InChlKey
KZKWCKFDCPVDFJ-UHFFFAOYSA-N
4.4 Canonical SMILES
C1C(OC2=CC=CC=C2C1=O)C3=CC=CC=C3O
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
