3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 37 0 0 0 0 0 0 0999 V2000
0.4254 1.7116 -0.0151 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7874 -2.7985 -0.0012 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1398 -0.5259 -0.0082 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2920 1.0313 -0.0260 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2104 -0.0573 -0.0199 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6677 0.4552 -0.0087 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2045 0.5051 -0.0137 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5502 -0.4110 -0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1151 0.8546 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5040 0.9832 0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3199 0.1704 -1.2084 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3023 0.2013 1.2074 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3376 -1.5512 0.0028 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3097 -0.1555 0.0118 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7266 -1.4226 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6065 -0.3681 -1.1919 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5888 -0.3374 1.2237 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1283 2.3373 0.0081 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2410 -0.6223 0.0241 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1570 1.6968 0.8370 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1679 1.6752 -0.9068 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3193 -0.6983 -0.9039 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3260 -0.6953 0.8656 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7874 -1.4809 -0.0089 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5559 1.7781 -0.0014 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8358 0.3619 -2.1623 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8041 0.4170 2.1489 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3931 -0.0708 0.0183 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3666 -2.3009 0.0132 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1142 -0.5904 -2.1259 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0826 -0.5357 2.1705 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2026 2.2895 -0.1996 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6767 2.9694 -0.7640 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9917 2.8143 0.9839 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2425 -1.0421 0.0368 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5002 -3.4603 0.0025 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 2 0 0 0 0
2 13 1 0 0 0 0
2 36 1 0 0 0 0
3 7 1 0 0 0 0
3 8 1 0 0 0 0
3 24 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
4 21 1 0 0 0 0
5 7 1 0 0 0 0
5 22 1 0 0 0 0
5 23 1 0 0 0 0
6 11 2 0 0 0 0
6 12 1 0 0 0 0
8 9 1 0 0 0 0
8 13 2 0 0 0 0
9 10 2 0 0 0 0
9 25 1 0 0 0 0
10 14 1 0 0 0 0
10 18 1 0 0 0 0
11 16 1 0 0 0 0
11 26 1 0 0 0 0
12 17 2 0 0 0 0
12 27 1 0 0 0 0
13 15 1 0 0 0 0
14 15 2 0 0 0 0
14 28 1 0 0 0 0
15 29 1 0 0 0 0
16 19 2 0 0 0 0
16 30 1 0 0 0 0
17 19 1 0 0 0 0
17 31 1 0 0 0 0
18 32 1 0 0 0 0
18 33 1 0 0 0 0
18 34 1 0 0 0 0
19 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-(2-hydroxy-5-methylphenyl)-3-phenylpropanamide
4.2 InChl
InChI=1S/C16H17NO2/c1-12-7-9-15(18)14(11-12)17-16(19)10-8-13-5-3-2-4-6-13/h2-7,9,11,18H,8,10H2,1H3,(H,17,19)
4.3 InChlKey
AWHLTHOHBAGPMY-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=C(C=C1)O)NC(=O)CCC2=CC=CC=C2
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
