3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 51 0 0 0 0 0 0 0999 V2000
1.4656 -3.2542 0.9213 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5521 0.7832 -1.4733 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6215 -1.6574 -0.7916 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6326 1.1604 0.6547 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4125 0.6325 -2.2950 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7531 -3.4930 0.6664 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5977 -2.4180 -0.0202 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9011 -4.3284 -0.2979 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4722 -1.6746 0.9943 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1601 -3.5474 -1.0751 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3015 -0.5618 0.3523 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1466 -2.8118 -0.1782 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4549 0.5364 -0.2741 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5471 -0.7243 -0.2673 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7192 2.2166 0.4252 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9340 0.3958 -1.0033 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0748 -0.9384 1.0061 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9640 2.7273 1.4811 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5734 2.7467 -0.8569 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8483 1.3017 -0.4656 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9890 -0.0324 1.5436 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3758 1.0875 0.8078 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0634 3.7681 1.2550 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6725 3.7875 -1.0828 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0824 4.2981 -0.0268 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1170 -3.0294 1.4288 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4220 -4.1784 1.2027 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9376 -1.7065 -0.5272 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2323 -2.8780 -0.7868 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5595 -4.8358 -1.0136 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4075 -5.1182 0.2824 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8421 -1.2748 1.7967 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1586 -2.3883 1.4665 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7412 -4.2414 -1.6941 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3302 -2.8459 -1.7589 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9564 -0.9798 -0.4211 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9478 -0.1005 1.1085 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2703 -1.4539 -1.7216 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6905 0.8505 1.6217 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8293 -1.7738 1.6446 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0671 2.3227 2.4847 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1205 2.4045 -1.7238 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1580 2.1792 -1.0276 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4000 -0.1971 2.5355 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0872 1.7932 1.2267 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5254 4.1651 2.0769 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5571 4.2006 -2.0807 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7423 0.0091 -2.7191 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7068 1.4556 -2.8047 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7845 5.1077 -0.2030 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 2 0 0 0 0
2 13 2 0 0 0 0
3 12 1 0 0 0 0
3 14 1 0 0 0 0
3 38 1 0 0 0 0
4 13 1 0 0 0 0
4 15 1 0 0 0 0
4 39 1 0 0 0 0
5 16 1 0 0 0 0
5 48 1 0 0 0 0
5 49 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 26 1 0 0 0 0
6 27 1 0 0 0 0
7 9 1 0 0 0 0
7 28 1 0 0 0 0
7 29 1 0 0 0 0
8 10 1 0 0 0 0
8 30 1 0 0 0 0
8 31 1 0 0 0 0
9 11 1 0 0 0 0
9 32 1 0 0 0 0
9 33 1 0 0 0 0
10 12 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 13 1 0 0 0 0
11 36 1 0 0 0 0
11 37 1 0 0 0 0
14 16 1 0 0 0 0
14 17 2 0 0 0 0
15 18 2 0 0 0 0
15 19 1 0 0 0 0
16 20 2 0 0 0 0
17 21 1 0 0 0 0
17 40 1 0 0 0 0
18 23 1 0 0 0 0
18 41 1 0 0 0 0
19 24 2 0 0 0 0
19 42 1 0 0 0 0
20 22 1 0 0 0 0
20 43 1 0 0 0 0
21 22 2 0 0 0 0
21 44 1 0 0 0 0
22 45 1 0 0 0 0
23 25 2 0 0 0 0
23 46 1 0 0 0 0
24 25 1 0 0 0 0
24 47 1 0 0 0 0
25 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N'-(2-aminophenyl)-N-phenyloctanediamide
4.2 InChl
InChI=1S/C20H25N3O2/c21-17-12-8-9-13-18(17)23-20(25)15-7-2-1-6-14-19(24)22-16-10-4-3-5-11-16/h3-5,8-13H,1-2,6-7,14-15,21H2,(H,22,24)(H,23,25)
4.3 InChlKey
RFLHBLWLFUFFDZ-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)NC(=O)CCCCCCC(=O)NC2=CC=CC=C2N
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
