3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
33 33 0 1 0 0 0 0 0999 V2000
-0.5425 0.1960 1.4687 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8838 0.7356 0.2538 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6024 0.7003 -0.5175 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6931 1.3980 -0.2736 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1363 -0.5114 -0.4522 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3796 -1.1961 0.1099 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7280 2.8796 0.0828 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4888 0.6949 0.3480 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6535 -2.5143 -0.5975 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8858 0.1477 -0.2926 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8695 0.2442 -1.2768 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1668 -0.4938 0.9137 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1341 -0.3005 -1.0546 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4316 -1.0384 1.1360 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4153 -0.9418 0.1518 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6619 1.3195 -1.3677 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2875 -0.3203 -1.5219 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2842 -1.1944 -0.3538 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6949 1.3445 0.1446 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2513 -1.3869 1.1824 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2536 -0.5429 -0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7587 3.0306 1.1681 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8294 3.3850 -0.2879 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5996 3.3754 -0.3581 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4858 1.1563 -1.4197 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8190 -2.3582 -1.6683 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8143 -3.2068 -0.4763 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5477 -2.9888 -0.1814 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6637 0.7413 -2.2213 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4599 -0.6082 1.7231 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9002 -0.2254 -1.8209 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6519 -1.5379 2.0751 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4001 -1.3658 0.3248 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 2 0 0 0 0
2 4 1 0 0 0 0
2 5 1 0 0 0 0
2 19 1 0 0 0 0
3 8 1 0 0 0 0
3 10 1 0 0 0 0
3 25 1 0 0 0 0
4 7 1 0 0 0 0
4 8 1 0 0 0 0
4 16 1 0 0 0 0
5 6 1 0 0 0 0
5 17 1 0 0 0 0
5 18 1 0 0 0 0
6 9 1 0 0 0 0
6 20 1 0 0 0 0
6 21 1 0 0 0 0
7 22 1 0 0 0 0
7 23 1 0 0 0 0
7 24 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 11 2 0 0 0 0
10 12 1 0 0 0 0
11 13 1 0 0 0 0
11 29 1 0 0 0 0
12 14 2 0 0 0 0
12 30 1 0 0 0 0
13 15 2 0 0 0 0
13 31 1 0 0 0 0
14 15 1 0 0 0 0
14 32 1 0 0 0 0
15 33 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-phenyl-2-(propylamino)propanamide
4.2 InChl
InChI=1S/C12H18N2O/c1-3-9-13-10(2)12(15)14-11-7-5-4-6-8-11/h4-8,10,13H,3,9H2,1-2H3,(H,14,15)
4.3 InChlKey
DENITXZENVSYCJ-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCNC(C)C(=O)NC1=CC=CC=C1
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
