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
-0.4069 -0.8045 -0.1126 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0405 3.0283 -0.3255 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0592 -0.0579 0.1450 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1970 0.3047 0.3434 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8637 1.5733 -0.4392 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6599 -0.0578 0.1982 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4945 0.7225 -0.0981 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6002 1.8862 -0.2684 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9408 -0.5604 -0.0522 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8788 0.8967 -0.0272 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7774 -1.6743 0.0308 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5954 0.4433 1.1032 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0715 -0.8930 -0.8402 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7091 -0.2200 0.0763 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1602 -1.5026 0.1003 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9430 0.1091 0.9696 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4192 -1.2269 -0.9740 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3549 -0.7259 -0.0692 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8507 -1.2408 0.2398 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9809 0.4416 1.4135 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4518 2.4198 -0.0676 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0549 1.4524 -1.5119 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3212 1.8888 -0.0614 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3586 -2.6770 0.0524 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2870 1.0963 1.9153 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3651 -1.2860 -1.5662 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7498 -2.4103 0.1723 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6718 0.4997 1.6737 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7406 -1.8746 -1.7845 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4044 -0.9850 -0.1738 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8984 -0.9258 0.2849 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7444 -1.8690 -0.6513 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6429 -1.7915 1.1635 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 14 2 0 0 0 0
10 23 1 0 0 0 0
11 15 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
6-methoxy-2-phenyl-2,3-dihydrochromen-4-one
4.2 InChl
InChI=1S/C16H14O3/c1-18-12-7-8-15-13(9-12)14(17)10-16(19-15)11-5-3-2-4-6-11/h2-9,16H,10H2,1H3
4.3 InChlKey
YURQMHCZHLMHIB-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC2=C(C=C1)OC(CC2=O)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
