3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 48 0 1 0 0 0 0 0999 V2000
-3.1276 1.8779 1.3095 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1933 0.0572 2.2885 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0379 0.7141 -0.9339 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8743 0.8698 -1.4912 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0589 2.9414 -0.5421 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0858 -0.6791 0.0812 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3940 -0.3735 0.6058 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0224 0.5234 0.8847 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1442 1.6307 -0.1023 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2121 -1.3003 0.1341 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3507 -2.4427 -0.8803 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6762 -3.5817 -0.7162 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6749 -0.0535 1.1671 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2426 -0.2125 -0.1524 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4480 1.8983 -0.7195 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5379 0.1697 -0.4973 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5064 0.5481 0.5630 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0952 -3.0165 -0.8234 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5162 -4.3238 0.6113 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7655 1.0993 -0.5738 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4744 1.1314 0.7830 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3957 2.5219 -0.9958 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8690 -0.1241 1.0754 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2731 1.9459 -0.6629 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3670 -1.6758 1.1520 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2612 -2.0373 -1.8978 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3631 -2.8624 -0.8160 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5179 -4.2947 -1.5348 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5197 -0.5553 -0.8287 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8811 -0.8560 -0.3075 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0516 0.1423 -1.4812 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1126 1.5529 0.3808 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9455 0.5316 1.5645 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4553 0.6855 -1.3198 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4737 -2.5877 0.1074 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2093 -2.3244 -1.6631 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7779 -3.8501 -1.0370 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5044 -4.7049 0.7206 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1986 -5.1796 0.6545 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7349 -3.6838 1.4719 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4800 -1.1819 1.2148 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4338 1.6531 0.6931 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6833 0.1185 1.1430 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8921 1.6582 1.5456 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8489 2.5146 -1.9445 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2989 3.1256 -1.1360 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7753 3.0257 -0.2480 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7460 1.0554 -1.9009 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 9 1 0 0 0 0
2 13 2 0 0 0 0
3 14 2 0 0 0 0
4 15 1 0 0 0 0
4 48 1 0 0 0 0
5 15 2 0 0 0 0
6 10 1 0 0 0 0
6 13 1 0 0 0 0
6 29 1 0 0 0 0
7 14 1 0 0 0 0
7 17 1 0 0 0 0
7 41 1 0 0 0 0
8 9 1 0 0 0 0
8 13 1 0 0 0 0
8 23 1 0 0 0 0
9 15 1 0 0 0 0
9 24 1 0 0 0 0
10 11 1 0 0 0 0
10 14 1 0 0 0 0
10 25 1 0 0 0 0
11 12 1 0 0 0 0
11 26 1 0 0 0 0
11 27 1 0 0 0 0
12 18 1 0 0 0 0
12 19 1 0 0 0 0
12 28 1 0 0 0 0
16 17 1 0 0 0 0
16 20 1 0 0 0 0
16 30 1 0 0 0 0
16 31 1 0 0 0 0
17 32 1 0 0 0 0
17 33 1 0 0 0 0
18 35 1 0 0 0 0
18 36 1 0 0 0 0
18 37 1 0 0 0 0
19 38 1 0 0 0 0
19 39 1 0 0 0 0
19 40 1 0 0 0 0
20 21 1 0 0 0 0
20 22 1 0 0 0 0
20 34 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
22 45 1 0 0 0 0
22 46 1 0 0 0 0
22 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,3S)-3-[[(2S)-4-methyl-1-(3-methylbutylamino)-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid
4.2 InChl
InChI=1S/C15H26N2O5/c1-8(2)5-6-16-13(18)10(7-9(3)4)17-14(19)11-12(22-11)15(20)21/h8-12H,5-7H2,1-4H3,(H,16,18)(H,17,19)(H,20,21)/t10-,11-,12-/m0/s1
4.3 InChlKey
SCMSYZJDIQPSDI-SRVKXCTJSA-N
4.4 Canonical SMILES
CC(C)CCNC(=O)C(CC(C)C)NC(=O)C1C(O1)C(=O)O
4.5 lsomeric SMILES
CC(C)CCNC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1[C@H](O1)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
