3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 36 0 0 0 0 0 0 0999 V2000
6.9399 -0.2695 0.1458 F 0 0 0 0 0 0 0 0 0 0 0 0
0.7430 -2.0222 -0.3271 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0754 -1.1197 0.6268 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4181 0.2072 -0.0442 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.9316 0.7900 -0.1502 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0482 2.5125 0.3574 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9203 -0.4016 -0.1901 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8300 0.1040 0.0077 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5945 0.3923 -0.1643 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4735 -0.8165 -0.2027 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6264 1.2323 0.2037 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2686 0.8892 -0.5879 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9093 -1.2954 0.2208 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6056 1.2862 -0.5751 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2464 -0.8985 0.2337 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4222 -1.1502 -0.1415 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0147 1.1064 0.2510 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8104 -1.2761 -0.0942 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6066 -0.1478 0.1020 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0534 0.0403 0.2281 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3276 0.8370 0.1002 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0681 1.1449 0.1114 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5408 1.6074 -0.9534 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6586 -2.3039 0.5397 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8640 2.2923 -0.8957 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9548 -1.6449 0.5650 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8825 -2.0715 -0.3030 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6477 1.9769 0.4030 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2734 -2.2516 -0.2117 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1035 1.7461 -0.4546 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6512 3.3134 0.4955 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0514 2.6573 0.3052 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2905 1.7024 0.7678 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1837 0.2137 0.3730 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4514 1.1764 -0.9320 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
2 10 2 0 0 0 0
3 20 2 0 0 0 0
4 8 1 0 0 0 0
4 10 1 0 0 0 0
4 22 1 0 0 0 0
5 9 1 0 0 0 0
5 20 1 0 0 0 0
5 30 1 0 0 0 0
6 11 1 0 0 0 0
6 31 1 0 0 0 0
6 32 1 0 0 0 0
7 10 1 0 0 0 0
7 12 2 0 0 0 0
7 13 1 0 0 0 0
8 11 2 0 0 0 0
8 16 1 0 0 0 0
9 14 2 0 0 0 0
9 15 1 0 0 0 0
11 17 1 0 0 0 0
12 14 1 0 0 0 0
12 23 1 0 0 0 0
13 15 2 0 0 0 0
13 24 1 0 0 0 0
14 25 1 0 0 0 0
15 26 1 0 0 0 0
16 18 2 0 0 0 0
16 27 1 0 0 0 0
17 19 2 0 0 0 0
17 28 1 0 0 0 0
18 19 1 0 0 0 0
18 29 1 0 0 0 0
20 21 1 0 0 0 0
21 33 1 0 0 0 0
21 34 1 0 0 0 0
21 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-acetamido-N-(2-amino-4-fluorophenyl)benzamide
4.2 InChl
InChI=1S/C15H14FN3O2/c1-9(20)18-12-5-2-10(3-6-12)15(21)19-14-7-4-11(16)8-13(14)17/h2-8H,17H2,1H3,(H,18,20)(H,19,21)
4.3 InChlKey
RRJDFENBXIEAPD-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=O)NC1=CC=C(C=C1)C(=O)NC2=C(C=C(C=C2)F)N
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
