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
2.0986 -0.5333 -1.6475 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1579 0.7913 1.8157 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1586 -1.4318 -2.4245 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7545 -3.4732 -0.4162 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4162 -0.7180 -0.2538 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0441 -0.3573 -0.3032 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6870 -1.6803 0.9195 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2892 0.5270 -0.2098 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7175 0.3170 0.6484 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1462 0.6039 0.4990 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7450 -0.8204 -1.5364 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2329 -3.1098 0.6571 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6574 1.1632 -1.3952 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7214 1.0323 1.0163 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7968 0.1674 -0.6498 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9004 1.2980 1.4551 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4578 2.3049 -1.3546 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5218 2.1739 1.0570 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1554 0.3986 -0.8698 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4456 -4.0902 1.7813 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8899 2.8102 -0.1285 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2634 1.5382 1.2506 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8901 1.0885 0.0892 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7326 -1.2523 -1.1585 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7686 -1.7506 1.0973 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2188 -1.3557 1.8549 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3262 0.7807 -2.3570 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4609 0.5676 1.9617 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4666 1.6563 2.3845 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7442 2.8006 -2.2775 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8589 2.5676 2.0115 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6391 0.0466 -1.7760 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9172 -3.7451 2.6734 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0506 -5.0694 1.4967 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5144 -4.1842 1.9880 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5131 3.6992 -0.0967 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8365 2.0741 2.0020 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4998 1.6835 1.9895 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9484 1.2761 -0.0655 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-[(1S)-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-/m0/s1
4.3 InChlKey
PJVWKTKQMONHTI-HNNXBMFYSA-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
