3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 38 0 0 0 0 0 0 0999 V2000
-1.7796 1.4415 -0.0017 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3302 -1.3595 0.1223 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7884 -0.6784 -0.0393 N 0 0 0 0 0 0 0 0 0 0 0 0
8.3247 0.7125 0.1214 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1429 -0.4040 -0.0772 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3865 0.4908 -0.0951 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8295 0.3848 -0.1101 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6999 -0.2990 -0.0798 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3955 -0.5304 -0.0970 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9244 0.6142 -0.0231 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7226 0.2172 -0.0487 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2397 -0.1364 0.0721 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1701 -0.3747 0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1105 -1.4048 0.0106 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5915 0.9546 0.0340 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4724 -1.1057 0.0514 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9534 1.2537 0.0749 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8938 0.2235 0.0837 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1650 -1.0317 0.8222 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1769 -1.0823 -0.9387 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3561 1.1592 0.7742 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3610 1.1286 -0.9872 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8022 1.0186 -1.0051 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7921 1.0607 0.7533 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7571 -0.9367 -0.9704 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7073 -0.9716 0.7871 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3914 -1.1625 -0.9933 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3508 -1.1908 0.7778 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9553 1.2465 -0.9187 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8523 1.2756 0.8490 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5664 -1.6714 -0.0666 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7958 -2.4449 -0.0140 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9254 1.8057 0.0272 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2261 1.7220 0.0854 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2690 0.3486 0.1933 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2047 -1.9077 0.0583 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2830 2.2884 0.0994 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9541 0.4564 0.1154 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 31 1 0 0 0 0
4 12 1 0 0 0 0
4 34 1 0 0 0 0
4 35 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 19 1 0 0 0 0
5 20 1 0 0 0 0
6 8 1 0 0 0 0
6 21 1 0 0 0 0
6 22 1 0 0 0 0
7 9 1 0 0 0 0
7 23 1 0 0 0 0
7 24 1 0 0 0 0
8 10 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 11 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 12 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
13 14 2 0 0 0 0
13 15 1 0 0 0 0
14 16 1 0 0 0 0
14 32 1 0 0 0 0
15 17 2 0 0 0 0
15 33 1 0 0 0 0
16 18 2 0 0 0 0
16 36 1 0 0 0 0
17 18 1 0 0 0 0
17 37 1 0 0 0 0
18 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N'-phenyloctanediamide
4.2 InChl
InChI=1S/C14H20N2O2/c15-13(17)10-6-1-2-7-11-14(18)16-12-8-4-3-5-9-12/h3-5,8-9H,1-2,6-7,10-11H2,(H2,15,17)(H,16,18)
4.3 InChlKey
FYALHEGRKUJDBE-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)NC(=O)CCCCCCC(=O)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
