3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 38 0 0 0 0 0 0 0999 V2000
0.9364 0.2956 -0.6959 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2024 -2.1509 -0.0291 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1890 0.8646 0.9128 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3410 2.4372 -0.2785 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3957 0.2024 -0.4264 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1258 0.0381 0.1233 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5545 1.2657 -0.2120 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9670 -1.0252 -0.0911 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1895 1.3477 -0.4870 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3321 -1.1074 0.1837 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7072 1.1595 0.1371 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1167 0.6489 0.2009 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5491 -0.0807 0.4150 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4848 -0.2600 1.1929 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0589 1.0831 -0.7315 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2864 -1.3788 0.1127 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7950 -0.7347 1.2524 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3691 0.6084 -0.6719 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7373 -0.3006 0.3201 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0728 -2.9130 -1.2276 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7470 2.3039 -0.7567 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7508 -2.0724 0.4575 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2880 1.2144 1.1511 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6897 2.1737 -0.2803 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7589 -0.6076 1.9232 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7838 1.7894 -1.5104 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3357 2.4055 -0.1041 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9083 3.3174 -0.5263 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3359 -1.1512 -0.0979 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8728 -1.8640 -0.7756 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2250 -2.0456 0.9761 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0814 -1.4430 2.0243 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1026 0.9459 -1.3983 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7573 -0.6706 0.3662 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0507 -3.2770 -1.5583 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3922 -2.3138 -2.0168 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5685 -3.7736 -1.0185 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 11 1 0 0 0 0
2 8 1 0 0 0 0
2 20 1 0 0 0 0
3 13 2 0 0 0 0
4 7 1 0 0 0 0
4 27 1 0 0 0 0
4 28 1 0 0 0 0
5 8 2 0 0 0 0
5 9 1 0 0 0 0
6 7 1 0 0 0 0
6 10 2 0 0 0 0
6 13 1 0 0 0 0
7 9 2 0 0 0 0
8 10 1 0 0 0 0
9 21 1 0 0 0 0
10 22 1 0 0 0 0
11 12 1 0 0 0 0
11 23 1 0 0 0 0
11 24 1 0 0 0 0
12 14 2 0 0 0 0
12 15 1 0 0 0 0
13 16 1 0 0 0 0
14 17 1 0 0 0 0
14 25 1 0 0 0 0
15 18 2 0 0 0 0
15 26 1 0 0 0 0
16 29 1 0 0 0 0
16 30 1 0 0 0 0
16 31 1 0 0 0 0
17 19 2 0 0 0 0
17 32 1 0 0 0 0
18 19 1 0 0 0 0
18 33 1 0 0 0 0
19 34 1 0 0 0 0
20 35 1 0 0 0 0
20 36 1 0 0 0 0
20 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-(2-amino-5-methoxy-4-phenylmethoxyphenyl)ethanone
4.2 InChl
InChI=1S/C16H17NO3/c1-11(18)13-8-15(19-2)16(9-14(13)17)20-10-12-6-4-3-5-7-12/h3-9H,10,17H2,1-2H3
4.3 InChlKey
ODOYPGHNQKAPBX-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=O)C1=CC(=C(C=C1N)OCC2=CC=CC=C2)OC
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
