3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 39 0 0 0 0 0 0 0999 V2000
7.7051 0.1123 0.2063 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-2.6966 -2.7681 -0.3141 F 0 0 0 0 0 0 0 0 0 0 0 0
-1.5809 -0.2246 -2.1192 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1782 -0.1116 -1.7899 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0464 2.0252 0.0325 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4143 -0.2586 -0.1037 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8123 -0.1777 0.4710 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5430 0.7261 0.2797 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8474 -0.4019 -0.1557 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7464 0.5802 0.9698 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3554 -1.6759 0.0990 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5878 -0.2790 -0.8788 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7431 2.9146 1.1344 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8220 2.4766 -1.3253 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2544 -0.6936 1.2245 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5589 -1.8216 0.7892 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2236 -0.1088 0.4076 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9051 -0.1763 -0.5939 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9566 -0.1229 1.5828 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8437 -0.0279 -0.8286 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3484 -0.0543 1.5203 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2356 0.0406 -0.8912 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9880 0.0273 0.2833 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3051 1.4479 1.3107 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6614 3.3300 1.5617 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1181 3.7523 0.8063 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1951 2.3878 1.9234 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3827 1.8844 -2.0571 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7569 2.4426 -1.5751 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1545 3.5148 -1.4371 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1922 -0.8074 1.7603 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9544 -2.8134 0.9870 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5241 -0.3129 0.9056 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4185 -0.2353 1.4068 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4684 -0.1862 2.5513 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3331 -0.0126 -1.7799 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9218 -0.0654 2.4438 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7216 0.1040 -1.8616 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
2 11 1 0 0 0 0
3 12 2 0 0 0 0
4 18 2 0 0 0 0
5 8 1 0 0 0 0
5 13 1 0 0 0 0
5 14 1 0 0 0 0
6 12 1 0 0 0 0
6 18 1 0 0 0 0
6 33 1 0 0 0 0
7 17 1 0 0 0 0
7 18 1 0 0 0 0
7 34 1 0 0 0 0
8 9 2 0 0 0 0
8 10 1 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
10 15 2 0 0 0 0
10 24 1 0 0 0 0
11 16 2 0 0 0 0
13 25 1 0 0 0 0
13 26 1 0 0 0 0
13 27 1 0 0 0 0
14 28 1 0 0 0 0
14 29 1 0 0 0 0
14 30 1 0 0 0 0
15 16 1 0 0 0 0
15 31 1 0 0 0 0
16 32 1 0 0 0 0
17 19 2 0 0 0 0
17 20 1 0 0 0 0
19 21 1 0 0 0 0
19 35 1 0 0 0 0
20 22 2 0 0 0 0
20 36 1 0 0 0 0
21 23 2 0 0 0 0
21 37 1 0 0 0 0
22 23 1 0 0 0 0
22 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[(4-chlorophenyl)carbamoyl]-2-(dimethylamino)-6-fluorobenzamide
4.2 InChl
InChI=1S/C16H15ClFN3O2/c1-21(2)13-5-3-4-12(18)14(13)15(22)20-16(23)19-11-8-6-10(17)7-9-11/h3-9H,1-2H3,(H2,19,20,22,23)
4.3 InChlKey
SRLPZQAEBMZCIJ-UHFFFAOYSA-N
4.4 Canonical SMILES
CN(C)C1=C(C(=CC=C1)F)C(=O)NC(=O)NC2=CC=C(C=C2)Cl
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
