3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 47 0 1 0 0 0 0 0999 V2000
5.0634 -2.7121 -0.7826 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5370 3.2477 0.0297 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5344 1.1920 -0.3649 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.1841 -1.7169 0.1584 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8960 1.6738 -0.4195 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8726 0.6353 0.0888 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2288 2.1496 -1.8321 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0201 -0.5747 -0.5893 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6246 0.8881 1.2360 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4285 2.0204 -0.1410 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8761 1.3803 -0.0896 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9199 -1.5318 -0.1203 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3791 0.1524 0.0087 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5242 -0.0690 1.7051 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9079 1.9585 0.6497 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0956 0.1881 -0.7797 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6719 -1.2791 1.0270 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1594 1.3445 0.6989 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3470 -0.4259 -0.7305 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6769 -0.4847 0.0600 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8261 0.2824 0.2169 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7800 -1.8672 -0.0478 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0444 -0.3760 0.2597 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0452 -2.4294 0.0068 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0005 -3.6463 -0.2484 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9529 2.5545 0.2333 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3972 0.1916 -0.4624 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2602 2.5141 -1.8921 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5649 2.9677 -2.1336 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1102 1.3511 -2.5732 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4374 -0.7866 -1.4823 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5210 1.8255 1.7759 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1094 0.1288 2.5986 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7536 2.8813 1.2031 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3334 -0.2754 -1.3991 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3880 -1.9777 1.4459 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9237 1.8148 1.3115 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4830 -1.3334 -1.3126 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8198 1.3652 0.2784 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9240 -2.5263 -0.1432 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9712 0.1768 0.3736 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1796 -3.5037 -0.0654 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0212 -3.2496 -0.2706 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7075 -3.9828 0.7518 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9856 -4.5269 -0.8990 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 25 1 0 0 0 0
2 10 2 0 0 0 0
3 5 1 0 0 0 0
3 10 1 0 0 0 0
3 27 1 0 0 0 0
4 23 2 0 0 0 0
4 24 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 26 1 0 0 0 0
6 8 2 0 0 0 0
6 9 1 0 0 0 0
7 28 1 0 0 0 0
7 29 1 0 0 0 0
7 30 1 0 0 0 0
8 12 1 0 0 0 0
8 31 1 0 0 0 0
9 14 2 0 0 0 0
9 32 1 0 0 0 0
10 11 1 0 0 0 0
11 15 2 0 0 0 0
11 16 1 0 0 0 0
12 17 2 0 0 0 0
13 18 2 0 0 0 0
13 19 1 0 0 0 0
13 20 1 0 0 0 0
14 17 1 0 0 0 0
14 33 1 0 0 0 0
15 18 1 0 0 0 0
15 34 1 0 0 0 0
16 19 2 0 0 0 0
16 35 1 0 0 0 0
17 36 1 0 0 0 0
18 37 1 0 0 0 0
19 38 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
21 23 1 0 0 0 0
21 39 1 0 0 0 0
22 24 2 0 0 0 0
22 40 1 0 0 0 0
23 41 1 0 0 0 0
24 42 1 0 0 0 0
25 43 1 0 0 0 0
25 44 1 0 0 0 0
25 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[(1R)-1-(3-methoxyphenyl)ethyl]-4-pyridin-4-ylbenzamide
4.2 InChl
InChI=1S/C21H20N2O2/c1-15(19-4-3-5-20(14-19)25-2)23-21(24)18-8-6-16(7-9-18)17-10-12-22-13-11-17/h3-15H,1-2H3,(H,23,24)/t15-/m1/s1
4.3 InChlKey
JRVSFZKYQCETAH-OAHLLOKOSA-N
4.4 Canonical SMILES
CC(C1=CC(=CC=C1)OC)NC(=O)C2=CC=C(C=C2)C3=CC=NC=C3
4.5 lsomeric SMILES
C[C@H](C1=CC(=CC=C1)OC)NC(=O)C2=CC=C(C=C2)C3=CC=NC=C3
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
