3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 47 0 0 0 0 0 0 0999 V2000
1.7050 1.8076 -0.0186 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7385 0.1354 0.0232 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2589 -1.9690 -0.0467 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3457 -0.5949 -0.0074 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8721 0.7175 -0.0076 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6640 0.3779 -0.0152 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8012 -0.8339 -0.0216 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3982 -0.1030 0.0141 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5009 0.9650 0.0028 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4486 -1.6661 0.0034 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0879 0.2778 -0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5998 -1.0019 0.0329 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0055 -0.4874 0.0168 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9243 -1.4155 0.0145 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0595 1.5746 -0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6472 -0.2659 -1.1985 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6627 -0.2329 1.2173 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6196 0.4702 -0.0128 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7755 0.2229 1.2115 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7977 0.2346 -1.2044 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9569 0.2140 -1.2132 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9725 0.2467 1.2024 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1670 0.1251 1.2237 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1890 0.1366 -1.1922 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0198 0.9830 -0.0288 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8738 0.0818 0.0218 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8727 1.9865 0.0022 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7981 -2.6948 0.0040 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4483 -1.6045 0.9380 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4420 -1.6271 -0.8556 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5645 -2.2908 0.0246 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5879 2.5202 -0.0099 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1407 -0.4600 -2.1400 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1682 -0.4012 2.1701 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2406 0.2542 2.1580 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2800 0.2752 -2.1601 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4509 0.3829 -2.1665 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4786 0.4414 2.1443 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7002 0.0823 2.1688 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7394 0.1026 -2.1278 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2070 1.5935 -0.9188 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7261 0.1469 -0.0221 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2184 1.6173 0.8419 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9571 0.0054 0.0314 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 15 1 0 0 0 0
2 8 1 0 0 0 0
2 12 1 0 0 0 0
3 7 2 0 0 0 0
4 5 2 0 0 0 0
4 7 1 0 0 0 0
4 10 1 0 0 0 0
5 9 1 0 0 0 0
6 7 1 0 0 0 0
6 11 1 0 0 0 0
6 15 2 0 0 0 0
8 9 2 0 0 0 0
8 14 1 0 0 0 0
9 27 1 0 0 0 0
10 14 2 0 0 0 0
10 28 1 0 0 0 0
11 19 2 0 0 0 0
11 20 1 0 0 0 0
12 13 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
13 16 2 0 0 0 0
13 17 1 0 0 0 0
14 31 1 0 0 0 0
15 32 1 0 0 0 0
16 21 1 0 0 0 0
16 33 1 0 0 0 0
17 22 2 0 0 0 0
17 34 1 0 0 0 0
18 21 2 0 0 0 0
18 22 1 0 0 0 0
18 25 1 0 0 0 0
19 23 1 0 0 0 0
19 35 1 0 0 0 0
20 24 2 0 0 0 0
20 36 1 0 0 0 0
21 37 1 0 0 0 0
22 38 1 0 0 0 0
23 26 2 0 0 0 0
23 39 1 0 0 0 0
24 26 1 0 0 0 0
24 40 1 0 0 0 0
25 41 1 0 0 0 0
25 42 1 0 0 0 0
25 43 1 0 0 0 0
26 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
7-[(4-methylphenyl)methoxy]-3-phenylchromen-4-one
4.2 InChl
InChI=1S/C23H18O3/c1-16-7-9-17(10-8-16)14-25-19-11-12-20-22(13-19)26-15-21(23(20)24)18-5-3-2-4-6-18/h2-13,15H,14H2,1H3
4.3 InChlKey
KNRMBWPXGDPTQN-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC=C(C=C1)COC2=CC3=C(C=C2)C(=O)C(=CO3)C4=CC=CC=C4
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
