3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 41 0 0 0 0 0 0 0999 V2000
-1.9449 0.7227 -1.5258 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2342 -0.5399 1.9592 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2680 1.6620 0.1334 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5221 1.3254 0.8438 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7345 0.9719 0.2713 N 0 0 0 0 0 0 0 0 0 0 0 0
7.2179 -0.8637 -0.9873 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8964 1.5139 0.5087 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4321 1.0610 -0.0873 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5247 1.5142 -0.5610 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0666 1.2452 -0.4211 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1841 0.2003 -0.2558 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9101 -0.9072 -1.0498 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0616 0.1043 0.8179 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5223 -2.1280 -0.7663 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6739 -1.1166 1.1014 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5206 0.0274 0.9077 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4041 -2.2327 0.3092 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8138 -0.2841 0.2449 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8636 -0.7318 1.0110 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9224 -0.1158 -1.1149 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0472 -1.0085 0.3459 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1483 -0.4200 -1.6849 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8705 2.5902 0.7203 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0855 0.9891 1.4536 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6031 1.5853 -1.0366 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3851 -0.0122 -0.3119 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3639 1.6201 -1.6406 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1682 2.3472 -0.2556 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2775 2.0692 1.0642 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5688 2.3241 1.0436 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2289 -0.8388 -1.8931 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2775 0.9666 1.4426 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0254 1.4856 -0.5541 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3132 -2.9968 -1.3836 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3602 -1.1985 1.9392 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8809 -3.1833 0.5300 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7966 -0.8656 2.0844 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1115 0.2049 -1.7571 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9182 -1.3642 0.8867 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3046 -0.3184 -2.7539 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 2 0 0 0 0
2 16 2 0 0 0 0
3 9 1 0 0 0 0
3 10 1 0 0 0 0
3 29 1 0 0 0 0
4 5 1 0 0 0 0
4 8 1 0 0 0 0
4 30 1 0 0 0 0
5 16 1 0 0 0 0
5 33 1 0 0 0 0
6 21 2 0 0 0 0
6 22 1 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 23 1 0 0 0 0
7 24 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
11 12 2 0 0 0 0
11 13 1 0 0 0 0
12 14 1 0 0 0 0
12 31 1 0 0 0 0
13 15 2 0 0 0 0
13 32 1 0 0 0 0
14 17 2 0 0 0 0
14 34 1 0 0 0 0
15 17 1 0 0 0 0
15 35 1 0 0 0 0
16 18 1 0 0 0 0
17 36 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
19 21 1 0 0 0 0
19 37 1 0 0 0 0
20 22 2 0 0 0 0
20 38 1 0 0 0 0
21 39 1 0 0 0 0
22 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-benzyl-3-[2-(pyridine-4-carbonyl)hydrazinyl]propanamide
4.2 InChl
InChI=1S/C16H18N4O2/c21-15(18-12-13-4-2-1-3-5-13)8-11-19-20-16(22)14-6-9-17-10-7-14/h1-7,9-10,19H,8,11-12H2,(H,18,21)(H,20,22)
4.3 InChlKey
NOIIUHRQUVNIDD-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)CNC(=O)CCNNC(=O)C2=CC=NC=C2
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
