3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 50 0 1 0 0 0 0 0999 V2000
0.0193 2.0738 1.7767 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3759 -1.3728 0.6282 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7264 -0.0496 -1.1330 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0044 2.7275 -0.1989 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3375 -0.4257 0.6879 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4062 -1.5889 0.3682 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8473 4.1409 -0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7407 -2.1186 0.8838 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5683 -1.7151 -1.1433 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1093 -0.1705 0.8222 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8329 5.0889 -1.1748 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4241 4.8461 -0.3932 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0456 -3.3048 -0.0259 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2812 -3.0508 -1.3263 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7895 0.3623 0.2597 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5507 1.7945 0.7238 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5010 -0.5664 -0.0434 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6322 -1.6062 -0.0185 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3690 -2.2861 -1.3614 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4562 -2.5150 0.8912 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3343 -0.2636 -0.2159 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6111 -2.2679 0.7043 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3532 4.4934 0.8867 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5285 -1.3623 0.7798 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6945 -2.4113 1.9373 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6127 -1.6999 -1.6763 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1917 -0.9048 -1.5409 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0814 -0.1443 1.9199 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9263 0.5003 0.5257 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3256 6.0458 -1.0538 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8901 4.6776 -2.1751 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7774 5.6383 0.2553 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2090 4.2706 -0.8684 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1217 -3.4061 -0.1993 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6978 -4.2376 0.4327 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5521 -3.8529 -1.4897 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9478 -3.0317 -2.1944 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8096 0.3532 -0.8364 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4779 2.4177 -1.0433 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3017 -0.8651 1.6031 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6380 -3.0960 -1.2536 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9971 -1.6201 -2.1438 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2946 -2.7202 -1.7581 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9317 -3.4599 1.0740 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6061 -2.0495 1.8721 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4375 -2.7411 0.4616 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9459 0.3361 -1.0429 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2674 0.3514 0.6892 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3970 -0.4174 -0.4387 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 2 0 0 0 0
2 17 1 0 0 0 0
2 18 1 0 0 0 0
3 17 2 0 0 0 0
4 7 1 0 0 0 0
4 16 1 0 0 0 0
4 39 1 0 0 0 0
5 15 1 0 0 0 0
5 17 1 0 0 0 0
5 40 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
6 22 1 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
7 23 1 0 0 0 0
8 13 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 14 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 15 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 12 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 14 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 16 1 0 0 0 0
15 38 1 0 0 0 0
18 19 1 0 0 0 0
18 20 1 0 0 0 0
18 21 1 0 0 0 0
19 41 1 0 0 0 0
19 42 1 0 0 0 0
19 43 1 0 0 0 0
20 44 1 0 0 0 0
20 45 1 0 0 0 0
20 46 1 0 0 0 0
21 47 1 0 0 0 0
21 48 1 0 0 0 0
21 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl N-[(2S)-3-cyclopentyl-1-(cyclopropylamino)-1-oxopropan-2-yl]carbamate
4.2 InChl
InChI=1S/C16H28N2O3/c1-16(2,3)21-15(20)18-13(10-11-6-4-5-7-11)14(19)17-12-8-9-12/h11-13H,4-10H2,1-3H3,(H,17,19)(H,18,20)/t13-/m0/s1
4.3 InChlKey
YAJMQKKAVORCKC-ZDUSSCGKSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)NC(CC1CCCC1)C(=O)NC2CC2
4.5 lsomeric SMILES
CC(C)(C)OC(=O)N[C@@H](CC1CCCC1)C(=O)NC2CC2
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
