3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 48 0 0 0 0 0 0 0999 V2000
-0.3686 -2.1573 -1.8118 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5072 1.9607 -0.6437 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7078 -2.1838 0.2731 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7983 1.3039 0.8292 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6112 -1.7132 2.3432 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2885 -1.5945 -0.4962 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7859 -3.0392 -0.6115 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4718 -1.1198 0.9487 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4177 -3.2913 0.0254 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9918 0.3167 1.0212 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3029 -2.4884 -0.6313 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0805 1.2936 0.2945 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8948 -1.4553 0.0215 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6959 2.0840 0.4084 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8256 -1.2252 1.0346 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1267 -0.9641 -1.2634 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9883 -0.5039 0.7628 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5343 1.9582 1.0540 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8385 2.9787 -0.6523 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2894 -0.2430 -1.5350 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2201 -0.0129 -0.5221 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6216 2.7271 0.6391 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2490 3.7474 -1.0672 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4790 3.6216 -0.4214 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2520 -1.5252 -1.0168 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6014 -0.9325 -1.0335 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7507 -3.3102 -1.6740 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5179 -3.7097 -0.1447 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1864 -1.7774 1.4584 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5293 -1.2014 1.4981 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1576 -4.3500 -0.0955 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4558 -3.0975 1.1019 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0788 0.6329 2.0670 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9917 0.3776 0.5762 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5945 -2.5282 1.2209 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6115 0.7005 1.6262 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4631 -1.0955 -2.1049 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7216 -0.3162 1.5429 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6586 1.2656 1.8825 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7574 3.1330 -1.2000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4710 0.1411 -2.5347 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1247 0.5498 -0.7334 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5790 2.6299 1.1425 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1394 4.4445 -1.8929 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7795 -2.2292 2.5872 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3016 -1.5293 3.0598 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3259 4.2198 -0.7446 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 2 0 0 0 0
2 12 2 0 0 0 0
3 11 1 0 0 0 0
3 13 1 0 0 0 0
3 35 1 0 0 0 0
4 12 1 0 0 0 0
4 14 1 0 0 0 0
4 36 1 0 0 0 0
5 15 1 0 0 0 0
5 45 1 0 0 0 0
5 46 1 0 0 0 0
6 7 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 10 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 11 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 12 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
13 15 1 0 0 0 0
13 16 2 0 0 0 0
14 18 2 0 0 0 0
14 19 1 0 0 0 0
15 17 2 0 0 0 0
16 20 1 0 0 0 0
16 37 1 0 0 0 0
17 21 1 0 0 0 0
17 38 1 0 0 0 0
18 22 1 0 0 0 0
18 39 1 0 0 0 0
19 23 2 0 0 0 0
19 40 1 0 0 0 0
20 21 2 0 0 0 0
20 41 1 0 0 0 0
21 42 1 0 0 0 0
22 24 2 0 0 0 0
22 43 1 0 0 0 0
23 24 1 0 0 0 0
23 44 1 0 0 0 0
24 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N'-(2-aminophenyl)-N-phenylheptanediamide
4.2 InChl
InChI=1S/C19H23N3O2/c20-16-11-7-8-12-17(16)22-19(24)14-6-2-5-13-18(23)21-15-9-3-1-4-10-15/h1,3-4,7-12H,2,5-6,13-14,20H2,(H,21,23)(H,22,24)
4.3 InChlKey
ZAIULUYKQLVQFH-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)NC(=O)CCCCCC(=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
