3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 46 0 0 0 0 0 0 0999 V2000
6.8652 -3.1387 -0.5631 I 0 0 0 0 0 0 0 0 0 0 0 0
2.9816 2.5781 0.5729 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2192 0.8988 -0.6166 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2795 1.0044 0.5160 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1876 1.9302 0.7185 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9617 1.2694 1.4833 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3193 2.4861 -0.6143 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7306 0.2674 0.6165 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1102 1.4436 -1.4110 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9954 -0.0558 -1.4079 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1914 -0.5698 -0.6515 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6022 1.4155 0.4599 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0674 -1.7098 0.1304 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4015 0.1032 -0.7472 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6041 0.3452 0.2196 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1756 -2.1863 0.8308 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5097 -0.3732 -0.0467 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3967 -1.5180 0.7423 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7955 0.6737 -0.3931 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3110 -0.9430 0.6166 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7361 -0.3313 -0.6190 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2518 -1.9478 0.3909 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4642 -1.6420 -0.2270 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5709 2.7640 1.3194 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6549 2.0481 1.8284 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5819 0.7622 2.3787 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5156 2.8525 -1.2234 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9694 3.3487 -0.4168 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1044 -0.6070 0.3991 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5537 -0.0592 1.2573 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5047 1.9337 -2.3096 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4384 0.6434 -1.7482 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3753 -0.9022 -1.7354 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3497 0.4245 -2.3300 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0355 0.0449 0.2966 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1277 -2.2509 0.1971 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5002 0.9968 -1.3571 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0886 -3.0796 1.4424 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4604 0.1473 -0.1154 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2598 -1.8893 1.2870 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0203 1.6881 -0.7090 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3951 -1.2154 1.1307 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6742 -0.0716 -1.1032 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0233 -2.9614 0.7109 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
2 12 2 0 0 0 0
3 8 1 0 0 0 0
3 9 1 0 0 0 0
3 10 1 0 0 0 0
4 5 1 0 0 0 0
4 12 1 0 0 0 0
4 35 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 24 1 0 0 0 0
6 8 1 0 0 0 0
6 25 1 0 0 0 0
6 26 1 0 0 0 0
7 9 1 0 0 0 0
7 27 1 0 0 0 0
7 28 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 11 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 13 2 0 0 0 0
11 14 1 0 0 0 0
12 15 1 0 0 0 0
13 16 1 0 0 0 0
13 36 1 0 0 0 0
14 17 2 0 0 0 0
14 37 1 0 0 0 0
15 19 2 0 0 0 0
15 20 1 0 0 0 0
16 18 2 0 0 0 0
16 38 1 0 0 0 0
17 18 1 0 0 0 0
17 39 1 0 0 0 0
18 40 1 0 0 0 0
19 21 1 0 0 0 0
19 41 1 0 0 0 0
20 22 2 0 0 0 0
20 42 1 0 0 0 0
21 23 2 0 0 0 0
21 43 1 0 0 0 0
22 23 1 0 0 0 0
22 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-(1-benzylpiperidin-4-yl)-4-iodobenzamide
4.2 InChl
InChI=1S/C19H21IN2O/c20-17-8-6-16(7-9-17)19(23)21-18-10-12-22(13-11-18)14-15-4-2-1-3-5-15/h1-9,18H,10-14H2,(H,21,23)
4.3 InChlKey
HELCSESNNDZLFM-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CN(CCC1NC(=O)C2=CC=C(C=C2)I)CC3=CC=CC=C3
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
