3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 52 0 1 0 0 0 0 0999 V2000
-0.9417 3.0730 0.5167 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2032 0.5195 1.5586 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1809 3.3601 -0.6395 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4154 -1.0305 -2.0946 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5959 4.9945 -0.8475 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8427 -0.3008 0.1216 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7005 -2.5822 -0.7756 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1671 0.3798 0.2670 N 0 0 0 0 0 0 0 0 0 0 0 0
6.3481 1.1904 0.8637 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6557 2.6421 0.3909 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8606 2.0143 0.8156 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9183 2.7613 -0.4852 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3813 -1.6622 0.0380 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5225 -2.6453 -0.2526 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6603 -2.6419 0.7887 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2102 0.6721 0.8772 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3417 -1.7164 -1.0771 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9094 3.8263 -0.6756 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7934 -3.5992 0.4168 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1014 -3.0142 2.1648 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8412 -2.7809 -1.6405 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9803 -1.8141 -1.3324 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5139 -1.9716 0.0966 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6454 -0.9967 0.4052 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0266 1.3225 0.4992 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6068 2.2130 1.5752 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5559 2.2802 -1.3855 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8876 -1.9128 0.9834 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9544 -2.4124 -1.2358 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1104 -3.6594 -0.3416 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0901 -1.6348 0.8518 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6455 -0.0338 -0.4415 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2178 -3.3337 -0.5571 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5998 -3.5577 1.1563 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4361 -4.6329 0.3598 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4241 -2.2454 2.5482 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9116 -3.1128 2.8960 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5617 -3.9668 2.1335 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6734 -3.1113 0.0909 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5239 -2.6568 -2.6816 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1716 -3.8168 -1.5098 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7950 -1.9862 -2.0458 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6267 -0.7879 -1.4890 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7031 -1.8080 0.8169 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8739 -2.9969 0.2425 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8381 4.0769 -0.7679 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4789 -1.1856 -0.2822 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9906 -1.1787 1.4301 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9307 2.0058 1.0209 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7868 0.2854 0.9897 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3129 3.3940 0.5673 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7105 2.9005 0.1289 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 12 1 0 0 0 0
2 16 2 0 0 0 0
3 18 1 0 0 0 0
3 46 1 0 0 0 0
4 17 2 0 0 0 0
5 18 2 0 0 0 0
6 13 1 0 0 0 0
6 16 1 0 0 0 0
6 32 1 0 0 0 0
7 17 1 0 0 0 0
7 21 1 0 0 0 0
7 39 1 0 0 0 0
8 24 1 0 0 0 0
8 25 2 0 0 0 0
9 25 1 0 0 0 0
9 49 1 0 0 0 0
9 50 1 0 0 0 0
10 25 1 0 0 0 0
10 51 1 0 0 0 0
10 52 1 0 0 0 0
11 12 1 0 0 0 0
11 16 1 0 0 0 0
11 26 1 0 0 0 0
12 18 1 0 0 0 0
12 27 1 0 0 0 0
13 14 1 0 0 0 0
13 17 1 0 0 0 0
13 28 1 0 0 0 0
14 15 1 0 0 0 0
14 29 1 0 0 0 0
14 30 1 0 0 0 0
15 19 1 0 0 0 0
15 20 1 0 0 0 0
15 31 1 0 0 0 0
19 33 1 0 0 0 0
19 34 1 0 0 0 0
19 35 1 0 0 0 0
20 36 1 0 0 0 0
20 37 1 0 0 0 0
20 38 1 0 0 0 0
21 22 1 0 0 0 0
21 40 1 0 0 0 0
21 41 1 0 0 0 0
22 23 1 0 0 0 0
22 42 1 0 0 0 0
22 43 1 0 0 0 0
23 24 1 0 0 0 0
23 44 1 0 0 0 0
23 45 1 0 0 0 0
24 47 1 0 0 0 0
24 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,3S)-3-[[(2S)-1-[4-(diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid
4.2 InChl
InChI=1S/C15H27N5O5/c1-8(2)7-9(20-13(22)10-11(25-10)14(23)24)12(21)18-5-3-4-6-19-15(16)17/h8-11H,3-7H2,1-2H3,(H,18,21)(H,20,22)(H,23,24)(H4,16,17,19)/t9-,10-,11-/m0/s1
4.3 InChlKey
LTLYEAJONXGNFG-DCAQKATOSA-N
4.4 Canonical SMILES
CC(C)CC(C(=O)NCCCCN=C(N)N)NC(=O)C1C(O1)C(=O)O
4.5 lsomeric SMILES
CC(C)C[C@@H](C(=O)NCCCCN=C(N)N)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
