3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 35 0 1 0 0 0 0 0999 V2000
-1.0409 -0.7297 -1.5640 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1424 -0.2484 0.4175 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5357 -2.8904 0.7399 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8874 -0.0697 -0.2656 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2348 0.4707 -0.1731 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3395 -0.0637 -0.7328 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9637 0.7094 1.0437 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1150 1.9322 -0.5084 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0126 1.4929 0.6098 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3180 -1.4675 -0.0983 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8258 1.3439 -0.4037 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9479 1.8369 0.7479 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0845 -1.5169 0.5259 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1163 -0.7998 -0.3388 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2854 0.4993 -0.9860 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8110 -0.1453 -0.8568 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4358 -0.2918 -1.7987 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9346 -0.7984 -0.1765 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3554 0.0806 1.8529 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9930 1.1032 1.3604 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5794 2.2786 -1.4235 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1996 2.4483 -0.2459 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6999 1.7153 1.6226 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0824 1.5448 0.4485 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3068 -1.9618 -1.0793 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9988 -2.0601 0.5285 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7022 2.0022 -1.2714 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8876 1.3475 -0.1379 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5410 2.0888 1.6329 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4114 2.7431 0.4436 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0469 -1.0328 1.5087 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1453 -0.3623 1.4275 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4138 -2.8856 1.2577 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1367 -3.3846 1.3252 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 2 0 0 0 0
2 5 1 0 0 0 0
2 14 1 0 0 0 0
2 32 1 0 0 0 0
3 13 1 0 0 0 0
3 33 1 0 0 0 0
3 34 1 0 0 0 0
4 6 1 0 0 0 0
4 7 1 0 0 0 0
4 10 1 0 0 0 0
4 15 1 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
5 16 1 0 0 0 0
6 11 1 0 0 0 0
6 17 1 0 0 0 0
6 18 1 0 0 0 0
7 12 1 0 0 0 0
7 19 1 0 0 0 0
7 20 1 0 0 0 0
8 9 1 0 0 0 0
8 21 1 0 0 0 0
8 22 1 0 0 0 0
9 23 1 0 0 0 0
9 24 1 0 0 0 0
10 13 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
11 12 1 0 0 0 0
11 27 1 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
13 14 1 0 0 0 0
13 31 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-2-amino-3-cyclopentyl-N-cyclopropylpropanamide
4.2 InChl
InChI=1S/C11H20N2O/c12-10(7-8-3-1-2-4-8)11(14)13-9-5-6-9/h8-10H,1-7,12H2,(H,13,14)/t10-/m0/s1
4.3 InChlKey
MZKFMPPZIIXGEN-JTQLQIEISA-N
4.4 Canonical SMILES
C1CCC(C1)CC(C(=O)NC2CC2)N
4.5 lsomeric SMILES
C1CCC(C1)C[C@@H](C(=O)NC2CC2)N
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
