3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
60 61 0 1 0 0 0 0 0999 V2000
0.3514 -1.1828 2.2594 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8938 -4.8095 1.9071 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9326 -4.3494 0.6232 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8861 2.6666 2.7546 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2776 3.1492 3.2285 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1168 -1.8850 0.1042 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0557 1.2225 1.4186 N 0 0 0 0 0 0 0 0 0 0 0 0
7.0515 1.0191 -1.8708 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0358 -2.9537 0.4733 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7529 -3.3128 -0.8230 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0251 -1.7467 -1.3469 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7253 -2.9780 -1.9014 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2345 0.1231 0.4752 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4501 -1.0340 1.0402 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7178 -0.2269 0.3181 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2314 1.8720 1.2190 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4297 0.7126 -0.6637 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2063 -4.0930 0.9845 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1332 2.8342 0.0268 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9224 0.4053 -0.8251 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4876 3.3165 -0.5155 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5535 2.6196 2.5009 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6355 1.3600 -1.7822 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3613 2.2230 -1.0794 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2694 1.8833 -2.4293 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2604 1.5514 -0.2510 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0766 0.8723 -2.9507 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0676 0.5404 -0.7725 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9757 0.2008 -2.1223 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7126 -2.6010 1.2589 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0787 -4.3562 -0.8717 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6330 -2.6710 -0.9499 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5622 -0.8378 -1.6373 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0157 -1.6734 -1.6726 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1793 -2.7978 -2.8799 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0108 -3.8030 -2.0058 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8511 0.3954 -0.5091 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2235 -0.2034 1.2926 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8227 -1.2575 -0.0445 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8052 1.9061 1.3206 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0063 1.1125 1.0879 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3194 1.7506 -0.3282 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9447 0.6443 -1.6455 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4441 3.7218 0.3207 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4117 2.3897 -0.8137 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0353 -0.6264 -1.1824 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4023 0.4526 0.1611 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0368 3.8548 0.2671 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3062 4.0639 -1.2992 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5368 2.3912 -1.4270 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1830 1.3041 -2.7782 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3678 -5.5617 2.2532 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1543 0.0698 -2.2273 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5037 1.6297 -2.5499 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5705 2.3969 -3.0839 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3601 1.8117 0.7975 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0849 3.1623 3.5774 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0037 0.6064 -4.0012 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7695 0.0190 -0.1283 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6032 -0.5873 -2.5278 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 2 0 0 0 0
2 18 1 0 0 0 0
2 52 1 0 0 0 0
3 18 2 0 0 0 0
4 22 1 0 0 0 0
4 57 1 0 0 0 0
5 22 2 0 0 0 0
6 9 1 0 0 0 0
6 11 1 0 0 0 0
6 14 1 0 0 0 0
7 13 1 0 0 0 0
7 16 1 0 0 0 0
7 40 1 0 0 0 0
8 23 1 0 0 0 0
8 53 1 0 0 0 0
8 54 1 0 0 0 0
9 10 1 0 0 0 0
9 18 1 0 0 0 0
9 30 1 0 0 0 0
10 12 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 12 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 37 1 0 0 0 0
15 17 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
16 19 1 0 0 0 0
16 22 1 0 0 0 0
16 41 1 0 0 0 0
17 20 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
19 21 1 0 0 0 0
19 44 1 0 0 0 0
19 45 1 0 0 0 0
20 23 1 0 0 0 0
20 46 1 0 0 0 0
20 47 1 0 0 0 0
21 24 1 0 0 0 0
21 48 1 0 0 0 0
21 49 1 0 0 0 0
23 50 1 0 0 0 0
23 51 1 0 0 0 0
24 25 2 0 0 0 0
24 26 1 0 0 0 0
25 27 1 0 0 0 0
25 55 1 0 0 0 0
26 28 2 0 0 0 0
26 56 1 0 0 0 0
27 29 2 0 0 0 0
27 58 1 0 0 0 0
28 29 1 0 0 0 0
28 59 1 0 0 0 0
29 60 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-1-[(2S)-6-amino-2-[[(1R)-1-carboxy-3-phenylpropyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid
4.2 InChl
InChI=1S/C21H31N3O5/c22-13-5-4-9-16(19(25)24-14-6-10-18(24)21(28)29)23-17(20(26)27)12-11-15-7-2-1-3-8-15/h1-3,7-8,16-18,23H,4-6,9-14,22H2,(H,26,27)(H,28,29)/t16-,17+,18-/m0/s1
4.3 InChlKey
RLAWWYSOJDYHDC-KSZLIROESA-N
4.4 Canonical SMILES
C1CC(N(C1)C(=O)C(CCCCN)NC(CCC2=CC=CC=C2)C(=O)O)C(=O)O
4.5 lsomeric SMILES
C1C[C@H](N(C1)C(=O)[C@H](CCCCN)N[C@H](CCC2=CC=CC=C2)C(=O)O)C(=O)O
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
