3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 57 0 1 0 0 0 0 0999 V2000
-3.1571 -0.3422 -2.3844 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2488 -0.7796 1.1389 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9211 1.4210 -2.5895 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5608 -2.4297 2.2046 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7626 -0.2063 1.7442 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0183 -2.0669 -1.1291 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0199 -0.5300 -0.3299 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3372 0.5848 -0.4943 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2400 -1.1071 0.8446 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7723 -1.6950 0.1169 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0565 0.9213 -0.5161 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8076 -1.9303 -0.9767 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6757 0.1178 -1.4631 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0480 -0.5335 -1.5443 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3922 2.2803 0.1227 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6162 0.4227 -1.2996 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7711 -0.2098 0.1792 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9288 -1.0382 -1.1523 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2101 0.8643 -1.5368 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6078 2.5403 1.4283 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1641 3.3989 -0.9025 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4141 -1.3325 1.4223 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1675 -1.4598 -0.4895 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9953 3.8406 2.1213 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3729 -1.4224 1.6849 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4322 -0.3269 1.6664 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8953 1.0185 2.1338 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0908 -2.5408 0.2573 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3466 0.9328 -1.5703 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3816 -2.5701 -1.7591 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7305 -2.3952 -0.6170 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0954 -0.1036 -2.3656 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7331 1.2001 -1.3246 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4456 -0.5507 -2.5629 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7606 0.0089 -0.9116 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4619 2.2941 0.3711 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2704 1.1563 -0.8445 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1139 -1.7521 -1.1412 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7103 0.1337 0.3370 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4706 2.5663 1.2319 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7855 1.7162 2.1289 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0986 3.5503 -1.1020 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5768 4.3485 -0.5475 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6632 3.1742 -1.8513 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4967 3.9083 3.0938 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6931 4.7146 1.5372 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0753 3.8894 2.2912 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4656 -0.6013 1.2653 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8134 -2.3677 1.3496 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9914 -1.5690 2.7009 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9811 -2.2133 3.0641 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2655 -0.6250 2.3128 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8343 -0.2143 0.6525 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7039 1.7559 2.1625 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1219 1.3990 1.4593 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4701 0.9430 3.1397 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 18 1 0 0 0 0
2 17 2 0 0 0 0
3 19 2 0 0 0 0
4 22 1 0 0 0 0
4 51 1 0 0 0 0
5 22 2 0 0 0 0
6 23 2 0 0 0 0
7 10 1 0 0 0 0
7 13 1 0 0 0 0
7 17 1 0 0 0 0
8 11 1 0 0 0 0
8 19 1 0 0 0 0
8 39 1 0 0 0 0
9 23 1 0 0 0 0
9 25 1 0 0 0 0
9 48 1 0 0 0 0
10 12 1 0 0 0 0
10 22 1 0 0 0 0
10 28 1 0 0 0 0
11 15 1 0 0 0 0
11 17 1 0 0 0 0
11 29 1 0 0 0 0
12 14 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 14 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
15 20 1 0 0 0 0
15 21 1 0 0 0 0
15 36 1 0 0 0 0
16 18 1 0 0 0 0
16 19 1 0 0 0 0
16 37 1 0 0 0 0
18 23 1 0 0 0 0
18 38 1 0 0 0 0
20 24 1 0 0 0 0
20 40 1 0 0 0 0
20 41 1 0 0 0 0
21 42 1 0 0 0 0
21 43 1 0 0 0 0
21 44 1 0 0 0 0
24 45 1 0 0 0 0
24 46 1 0 0 0 0
24 47 1 0 0 0 0
25 26 1 0 0 0 0
25 49 1 0 0 0 0
25 50 1 0 0 0 0
26 27 1 0 0 0 0
26 52 1 0 0 0 0
26 53 1 0 0 0 0
27 54 1 0 0 0 0
27 55 1 0 0 0 0
27 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-1-[(2S,3S)-3-methyl-2-[[(2S,3S)-3-(propylcarbamoyl)oxirane-2-carbonyl]amino]pentanoyl]pyrrolidine-2-carboxylic acid
4.2 InChl
InChI=1S/C18H29N3O6/c1-4-8-19-15(22)13-14(27-13)16(23)20-12(10(3)5-2)17(24)21-9-6-7-11(21)18(25)26/h10-14H,4-9H2,1-3H3,(H,19,22)(H,20,23)(H,25,26)/t10-,11-,12-,13-,14-/m0/s1
4.3 InChlKey
ZEZGJKSEBRELAS-PEDHHIEDSA-N
4.4 Canonical SMILES
CCCNC(=O)C1C(O1)C(=O)NC(C(C)CC)C(=O)N2CCCC2C(=O)O
4.5 lsomeric SMILES
CCCNC(=O)[C@@H]1[C@H](O1)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N2CCC[C@H]2C(=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
