3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 38 0 1 0 0 0 0 0999 V2000
1.9090 2.0733 -1.3275 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3684 4.4333 -0.0015 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8365 -0.7214 1.9825 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1600 0.4934 0.1272 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2134 0.6839 0.5451 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7359 2.0629 0.0905 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0799 -0.4899 0.1300 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8140 3.2152 0.4865 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8358 -1.1102 -1.0811 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0921 -0.9095 0.9730 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0771 -0.2033 0.8951 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4383 -0.3335 0.3145 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6326 -2.1894 -1.4631 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8889 -1.9888 0.5908 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6591 -2.6287 -0.6272 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2154 -1.4148 0.6751 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8818 0.6311 -0.5662 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4937 -1.5370 0.1301 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1602 0.5088 -1.1110 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9660 -0.5752 -0.7628 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1916 0.7011 1.6441 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7337 2.2303 0.5151 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3983 0.7960 -0.8115 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1733 3.1216 0.0251 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6943 3.2863 1.5717 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0536 -0.7802 -1.7577 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2802 -0.4161 1.9218 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2414 2.9531 -1.5746 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4562 -2.6858 -2.4129 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6888 -2.3304 1.2412 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2803 -3.4683 -0.9251 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2364 4.5489 0.4211 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8608 -2.1748 1.3648 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3009 1.5069 -0.8358 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1210 -2.3814 0.4004 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5317 1.2616 -1.8002 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9618 -0.6695 -1.1857 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 28 1 0 0 0 0
2 8 1 0 0 0 0
2 32 1 0 0 0 0
3 11 2 0 0 0 0
4 5 1 0 0 0 0
4 11 1 0 0 0 0
4 23 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 21 1 0 0 0 0
6 8 1 0 0 0 0
6 22 1 0 0 0 0
7 9 2 0 0 0 0
7 10 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 13 1 0 0 0 0
9 26 1 0 0 0 0
10 14 2 0 0 0 0
10 27 1 0 0 0 0
11 12 1 0 0 0 0
12 16 2 0 0 0 0
12 17 1 0 0 0 0
13 15 2 0 0 0 0
13 29 1 0 0 0 0
14 15 1 0 0 0 0
14 30 1 0 0 0 0
15 31 1 0 0 0 0
16 18 1 0 0 0 0
16 33 1 0 0 0 0
17 19 2 0 0 0 0
17 34 1 0 0 0 0
18 20 2 0 0 0 0
18 35 1 0 0 0 0
19 20 1 0 0 0 0
19 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
N-[(1S,2R)-2,3-dihydroxy-1-phenylpropyl]benzamide
4.2 InChl
InChI=1S/C16H17NO3/c18-11-14(19)15(12-7-3-1-4-8-12)17-16(20)13-9-5-2-6-10-13/h1-10,14-15,18-19H,11H2,(H,17,20)/t14-,15-/m0/s1
4.3 InChlKey
OCRUDDLKDFDNGT-GJZGRUSLSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)C(C(CO)O)NC(=O)C2=CC=CC=C2
4.5 lsomeric SMILES
C1=CC=C(C=C1)[C@@H]([C@H](CO)O)NC(=O)C2=CC=CC=C2
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
