3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
31 33 0 0 0 0 0 0 0999 V2000
0.4382 1.0206 0.0024 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8808 -1.1797 -0.0024 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6129 -2.4995 -0.0081 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6967 -0.1380 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9336 1.0286 0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0916 -0.2024 0.0089 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0917 -0.0696 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0069 -1.4370 -0.0029 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5644 -0.0956 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4693 -1.3918 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5632 2.2735 0.0039 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7188 1.1770 0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9564 2.3461 0.0038 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2598 -0.0335 -1.2070 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2686 -0.0546 1.2088 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6508 0.0693 -1.2112 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6597 0.0482 1.2045 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3508 0.1103 -0.0054 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2920 -0.9720 -0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0060 -2.3339 -0.0023 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9774 3.1887 0.0054 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7927 1.3268 0.0018 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4475 3.3151 0.0052 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7284 -0.0631 -2.1553 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7443 -0.1006 2.1603 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1890 0.1178 -2.1532 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2047 0.0804 2.1434 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4339 0.1905 -0.0087 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7598 -1.9624 -0.0046 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6285 -0.4658 -0.9140 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6292 -0.4691 0.9103 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 6 1 0 0 0 0
2 7 1 0 0 0 0
2 19 1 0 0 0 0
3 8 2 0 0 0 0
4 5 2 0 0 0 0
4 7 1 0 0 0 0
4 8 1 0 0 0 0
5 11 1 0 0 0 0
6 9 1 0 0 0 0
6 10 2 0 0 0 0
7 12 2 0 0 0 0
8 10 1 0 0 0 0
9 14 2 0 0 0 0
9 15 1 0 0 0 0
10 20 1 0 0 0 0
11 13 2 0 0 0 0
11 21 1 0 0 0 0
12 13 1 0 0 0 0
12 22 1 0 0 0 0
13 23 1 0 0 0 0
14 16 1 0 0 0 0
14 24 1 0 0 0 0
15 17 2 0 0 0 0
15 25 1 0 0 0 0
16 18 2 0 0 0 0
16 26 1 0 0 0 0
17 18 1 0 0 0 0
17 27 1 0 0 0 0
18 28 1 0 0 0 0
19 29 1 0 0 0 0
19 30 1 0 0 0 0
19 31 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-methoxy-2-phenylchromen-4-one
4.2 InChl
InChI=1S/C16H12O3/c1-18-13-8-5-9-14-16(13)12(17)10-15(19-14)11-6-3-2-4-7-11/h2-10H,1H3
4.3 InChlKey
XRQSPUXANRGDAV-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC=CC2=C1C(=O)C=C(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
