3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 37 0 1 0 0 0 0 0999 V2000
1.2496 0.3202 -1.8314 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9019 -0.5428 0.2127 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0357 1.0603 0.0610 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2075 2.4165 -0.6644 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0860 0.2440 -0.6082 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3405 0.2796 0.0879 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9899 -1.3061 -0.3882 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8221 -0.6321 1.6684 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0548 3.2706 -0.6542 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2330 0.5052 1.1164 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5941 -0.6321 -0.9170 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5257 -2.6930 -0.7999 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7098 0.4071 2.3317 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4297 -0.2112 1.1410 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7908 -1.3484 -0.8924 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7086 -1.1378 0.1366 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2554 1.2993 1.0882 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5216 2.2600 -1.7044 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0135 2.9856 -0.1837 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3566 -0.7767 -1.2749 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8286 -1.3751 0.3130 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7880 -0.5052 1.9982 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1216 -1.6392 1.9806 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8706 2.8068 -1.2155 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8505 4.2438 -1.1122 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3979 3.4462 0.3703 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0239 1.2257 1.9014 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9207 -0.8141 -1.7459 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1674 -3.2627 0.0636 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7063 -2.6362 -1.5241 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3491 -3.2493 -1.2584 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7619 0.2595 2.0680 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4337 1.4221 2.0294 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6221 0.3399 3.4205 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1445 -0.0469 1.9420 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0105 -2.0670 -1.6767 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6410 -1.6946 0.1551 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 2 0 0 0 0
2 5 1 0 0 0 0
2 7 1 0 0 0 0
2 8 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 6 1 0 0 0 0
3 17 1 0 0 0 0
4 9 1 0 0 0 0
4 18 1 0 0 0 0
4 19 1 0 0 0 0
6 10 2 0 0 0 0
6 11 1 0 0 0 0
7 12 1 0 0 0 0
7 20 1 0 0 0 0
7 21 1 0 0 0 0
8 13 1 0 0 0 0
8 22 1 0 0 0 0
8 23 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
10 14 1 0 0 0 0
10 27 1 0 0 0 0
11 15 2 0 0 0 0
11 28 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 16 2 0 0 0 0
14 35 1 0 0 0 0
15 16 1 0 0 0 0
15 36 1 0 0 0 0
16 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N,N-diethyl-2-phenylbutanamide
4.2 InChl
InChI=1S/C14H21NO/c1-4-13(12-10-8-7-9-11-12)14(16)15(5-2)6-3/h7-11,13H,4-6H2,1-3H3
4.3 InChlKey
MKMAIDOENHTYNN-UHFFFAOYSA-N
4.4 Canonical SMILES
CCC(C1=CC=CC=C1)C(=O)N(CC)CC
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
