3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
33 35 0 1 0 0 0 0 0999 V2000
0.2610 -0.6406 -0.1292 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7892 3.3234 -0.2484 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2808 -1.9765 0.1357 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1599 0.3713 0.3511 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9574 1.6858 -0.4000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5784 -0.1343 0.1935 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4750 1.0712 -0.0748 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4672 2.1417 -0.2189 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0549 -0.2621 -0.0609 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8346 1.3835 0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0004 -1.2867 -0.0047 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9027 -0.9811 -0.8663 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5601 0.2474 1.1077 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3587 -0.9771 0.0702 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7742 0.3549 0.0790 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2094 -1.4467 -1.0118 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8668 -0.2182 0.9620 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1915 -1.0653 -0.0977 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6521 -1.5904 0.2115 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9590 0.5038 1.4247 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1359 1.5721 -1.4758 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6283 2.4589 -0.0093 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1784 2.4140 -0.0069 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6809 -2.3260 -0.0089 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1598 -1.2824 -1.5997 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3199 0.9085 1.9361 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8130 0.6623 0.1351 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4632 -2.1036 -1.8386 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6319 0.0793 1.6732 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2091 -1.4271 -0.2116 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8624 -1.0294 1.1283 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2445 -2.5101 0.2571 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9688 -1.0510 -0.6877 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 19 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 20 1 0 0 0 0
5 8 1 0 0 0 0
5 21 1 0 0 0 0
5 22 1 0 0 0 0
6 12 2 0 0 0 0
6 13 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 11 1 0 0 0 0
10 15 2 0 0 0 0
10 23 1 0 0 0 0
11 14 2 0 0 0 0
11 24 1 0 0 0 0
12 16 1 0 0 0 0
12 25 1 0 0 0 0
13 17 2 0 0 0 0
13 26 1 0 0 0 0
14 15 1 0 0 0 0
15 27 1 0 0 0 0
16 18 2 0 0 0 0
16 28 1 0 0 0 0
17 18 1 0 0 0 0
17 29 1 0 0 0 0
18 30 1 0 0 0 0
19 31 1 0 0 0 0
19 32 1 0 0 0 0
19 33 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
7-methoxy-2-phenyl-2,3-dihydrochromen-4-one
4.2 InChl
InChI=1S/C16H14O3/c1-18-12-7-8-13-14(17)10-15(19-16(13)9-12)11-5-3-2-4-6-11/h2-9,15H,10H2,1H3
4.3 InChlKey
VYESEQLQFXUROZ-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC2=C(C=C1)C(=O)CC(O2)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
