3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 39 0 1 0 0 0 0 0999 V2000
-2.0219 1.1064 1.3757 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0102 -0.8277 -1.7430 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1590 2.3171 1.8639 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4622 1.2152 -0.1005 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6687 1.9062 -1.4639 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0305 0.7788 0.0569 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4093 0.0534 0.1385 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5945 -0.1459 -0.6969 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9932 -0.5013 -0.4457 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7130 3.0722 -1.6904 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6980 1.4659 1.1630 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0093 -1.0207 0.9334 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6800 0.0602 -0.4368 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6676 0.1383 0.5884 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6953 -1.4564 -1.1935 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8799 -2.0881 1.1531 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5507 -1.0072 -0.2171 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0001 -0.1420 0.8943 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1507 -2.0813 0.5779 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0315 -1.7499 -0.9001 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6829 -1.0933 0.1429 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7394 1.9540 0.6620 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6006 1.2139 -2.3095 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6742 2.3410 -1.5098 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3209 2.7368 -1.8142 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9914 3.6095 -2.6033 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7530 3.7832 -0.8589 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0482 -1.0578 1.4366 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0447 0.8792 -1.0457 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2206 -1.9890 -2.0140 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5725 -2.9205 1.7795 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5421 -1.0004 -0.6607 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5034 0.3723 1.7075 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8298 -2.9109 0.7516 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5630 -2.4928 -1.4881 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9362 -0.6268 -1.7823 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7200 -1.3237 0.3676 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 14 1 0 0 0 0
2 8 1 0 0 0 0
2 36 1 0 0 0 0
3 11 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 7 1 0 0 0 0
4 22 1 0 0 0 0
5 10 1 0 0 0 0
5 23 1 0 0 0 0
5 24 1 0 0 0 0
6 8 2 0 0 0 0
6 11 1 0 0 0 0
7 12 2 0 0 0 0
7 13 1 0 0 0 0
8 9 1 0 0 0 0
9 14 1 0 0 0 0
9 15 2 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
12 16 1 0 0 0 0
12 28 1 0 0 0 0
13 17 2 0 0 0 0
13 29 1 0 0 0 0
14 18 2 0 0 0 0
15 20 1 0 0 0 0
15 30 1 0 0 0 0
16 19 2 0 0 0 0
16 31 1 0 0 0 0
17 19 1 0 0 0 0
17 32 1 0 0 0 0
18 21 1 0 0 0 0
18 33 1 0 0 0 0
19 34 1 0 0 0 0
20 21 2 0 0 0 0
20 35 1 0 0 0 0
21 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-hydroxy-3-(1-phenylpropyl)chromen-2-one
4.2 InChl
InChI=1S/C18H16O3/c1-2-13(12-8-4-3-5-9-12)16-17(19)14-10-6-7-11-15(14)21-18(16)20/h3-11,13,19H,2H2,1H3
4.3 InChlKey
DQDAYGNAKTZFIW-UHFFFAOYSA-N
4.4 Canonical SMILES
CCC(C1=CC=CC=C1)C2=C(C3=CC=CC=C3OC2=O)O
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
