3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 44 0 0 0 0 0 0 0999 V2000
-8.3663 1.3900 -0.0777 I 0 0 0 0 0 0 0 0 0 0 0 0
6.3508 2.0886 -0.7485 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2123 -2.2516 -0.4013 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6438 0.1140 0.3867 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2546 0.0378 0.1104 N 0 0 0 0 0 0 0 0 0 0 0 0
6.0987 0.0814 0.5906 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3297 0.7546 -0.8981 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0813 -1.2336 0.4458 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6640 1.4967 0.5129 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9374 2.1537 -0.9416 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5830 -1.2228 0.2982 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9734 -2.1412 -0.5451 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8326 -0.2960 1.0080 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1792 -1.2055 0.0270 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5852 -2.1324 -0.6815 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4444 -0.2873 0.8719 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6265 -1.1948 -0.1161 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6370 0.3441 0.0675 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5424 -0.6593 -0.2315 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0511 1.6395 0.3261 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9037 -0.3582 -0.2731 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4124 1.9405 0.2846 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3388 0.9417 -0.0151 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5771 -0.5441 -0.1744 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3357 -0.3425 1.5730 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2536 0.8650 -1.0633 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7369 0.1595 -1.7265 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3095 -1.6925 1.4167 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5356 -1.8729 -0.3232 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2792 2.1311 1.3207 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7544 1.4681 0.6053 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7575 2.6082 -1.9211 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4938 2.8116 -0.1842 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5577 -2.8679 -1.1023 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2971 0.4126 1.6881 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1196 -2.8529 -1.3490 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1105 0.4252 1.4751 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6690 0.8473 0.2965 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2861 -1.6866 -0.4424 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3379 2.4248 0.5608 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6099 -1.1507 -0.5087 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7299 2.9599 0.4889 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
2 9 1 0 0 0 0
2 10 1 0 0 0 0
3 17 2 0 0 0 0
4 6 1 0 0 0 0
4 7 1 0 0 0 0
4 8 1 0 0 0 0
5 17 1 0 0 0 0
5 18 1 0 0 0 0
5 38 1 0 0 0 0
6 9 1 0 0 0 0
6 24 1 0 0 0 0
6 25 1 0 0 0 0
7 10 1 0 0 0 0
7 26 1 0 0 0 0
7 27 1 0 0 0 0
8 11 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 12 2 0 0 0 0
11 13 1 0 0 0 0
12 15 1 0 0 0 0
12 34 1 0 0 0 0
13 16 2 0 0 0 0
13 35 1 0 0 0 0
14 15 2 0 0 0 0
14 16 1 0 0 0 0
14 17 1 0 0 0 0
15 36 1 0 0 0 0
16 37 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
19 21 1 0 0 0 0
19 39 1 0 0 0 0
20 22 2 0 0 0 0
20 40 1 0 0 0 0
21 23 2 0 0 0 0
21 41 1 0 0 0 0
22 23 1 0 0 0 0
22 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-(4-iodophenyl)-4-(morpholin-4-ylmethyl)benzamide
4.2 InChl
InChI=1S/C18H19IN2O2/c19-16-5-7-17(8-6-16)20-18(22)15-3-1-14(2-4-15)13-21-9-11-23-12-10-21/h1-8H,9-13H2,(H,20,22)
4.3 InChlKey
ZOFBYPLMJZJZIK-UHFFFAOYSA-N
4.4 Canonical SMILES
C1COCCN1CC2=CC=C(C=C2)C(=O)NC3=CC=C(C=C3)I
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
