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
-2.0923 0.5090 1.6549 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1541 -0.7316 -1.8406 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1591 1.4166 2.4380 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6107 3.4380 0.3798 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4232 0.7209 0.2667 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0393 0.3677 0.3042 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7167 1.6964 -0.8899 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2871 -0.5301 0.2139 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7117 -0.2905 -0.6595 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1375 -0.5914 -0.5108 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7416 0.8099 1.5442 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2339 3.1173 -0.6310 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6370 -1.1866 1.3938 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7293 -1.0205 -1.0147 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7876 -0.1811 0.6478 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8892 -1.2746 -1.4766 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4295 -2.3337 1.3451 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5216 -2.1675 -1.0634 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1434 -0.4282 0.8685 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5196 4.1231 -1.7159 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8717 -2.8241 0.1165 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2492 -1.5309 -1.2713 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8753 -1.1082 -0.0997 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7359 1.2440 1.1795 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2788 1.3755 -1.8411 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8024 1.7787 -1.0344 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2979 -0.8158 2.3574 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4825 -0.5411 -1.9562 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4484 -1.6404 -2.3998 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7017 -2.8451 2.2637 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8664 -2.5497 -2.0198 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6268 -0.0968 1.7826 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5961 4.1708 -1.8977 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1728 5.1118 -1.4031 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9947 3.8344 -2.6298 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4886 -3.7171 0.0785 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8186 -2.0651 -2.0268 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7723 -0.5520 -2.5678 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9308 -1.3097 0.0564 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 15 1 0 0 0 0
2 9 1 0 0 0 0
2 38 1 0 0 0 0
3 11 2 0 0 0 0
4 12 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
5 24 1 0 0 0 0
6 9 2 0 0 0 0
6 11 1 0 0 0 0
7 12 1 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
8 13 2 0 0 0 0
8 14 1 0 0 0 0
9 10 1 0 0 0 0
10 15 1 0 0 0 0
10 16 2 0 0 0 0
12 20 1 0 0 0 0
13 17 1 0 0 0 0
13 27 1 0 0 0 0
14 18 2 0 0 0 0
14 28 1 0 0 0 0
15 19 2 0 0 0 0
16 22 1 0 0 0 0
16 29 1 0 0 0 0
17 21 2 0 0 0 0
17 30 1 0 0 0 0
18 21 1 0 0 0 0
18 31 1 0 0 0 0
19 23 1 0 0 0 0
19 32 1 0 0 0 0
20 33 1 0 0 0 0
20 34 1 0 0 0 0
20 35 1 0 0 0 0
21 36 1 0 0 0 0
22 23 2 0 0 0 0
22 37 1 0 0 0 0
23 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-hydroxy-3-[(1R)-3-oxo-1-phenylbutyl]chromen-2-one
4.2 InChl
InChI=1S/C19H16O4/c1-12(20)11-15(13-7-3-2-4-8-13)17-18(21)14-9-5-6-10-16(14)23-19(17)22/h2-10,15,21H,11H2,1H3/t15-/m1/s1
4.3 InChlKey
PJVWKTKQMONHTI-OAHLLOKOSA-N
4.4 Canonical SMILES
CC(=O)CC(C1=CC=CC=C1)C2=C(C3=CC=CC=C3OC2=O)O
4.5 lsomeric SMILES
CC(=O)C[C@H](C1=CC=CC=C1)C2=C(C3=CC=CC=C3OC2=O)O
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
