3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
62 62 0 1 0 0 0 0 0999 V2000
-6.1567 -3.2174 0.1070 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.0759 0.5278 -1.8278 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6424 -1.5624 1.2203 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5316 2.1570 0.9401 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9793 1.6250 -0.7133 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0289 0.6633 1.4523 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5413 0.7278 -0.0302 N 0 0 0 0 0 0 0 0 0 0 0 0
7.2274 -0.7367 0.6652 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6149 0.2956 1.1743 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1827 0.8364 0.3631 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1889 1.6663 0.6312 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4336 -0.4169 1.8464 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0106 1.5536 -0.3073 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7648 -0.5299 0.9065 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7823 0.4408 2.1489 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2939 0.6724 -0.6278 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1158 0.1548 0.3335 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8646 -0.3663 1.0414 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8859 0.3077 -1.1944 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.7779 0.6186 -0.7701 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5566 -1.0372 -1.8822 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2182 -0.8436 -0.9243 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8038 1.3598 -1.4746 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8799 1.4907 -0.1868 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4426 -0.9319 -3.3978 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6638 -1.4914 0.3889 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5110 -3.9638 0.1175 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9341 -0.3244 0.3244 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5292 1.4611 1.1975 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9295 2.3340 1.4630 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0191 2.1396 0.0946 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7343 -1.4219 2.1659 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1346 0.1285 2.7507 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3061 1.0188 -1.2124 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3176 2.5559 -0.6308 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6024 -0.9964 1.4396 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5151 -1.2052 0.0774 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8926 -0.4681 2.7516 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6313 1.2788 2.8379 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2947 1.6263 1.2712 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6044 0.8280 0.9789 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3681 1.1403 0.7460 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8226 0.6861 -1.6274 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5804 1.0247 -1.7707 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3399 -1.7694 -1.6542 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6162 -1.4457 -1.4947 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3928 -1.4120 -1.3699 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0512 -0.8799 -1.6394 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8233 1.6620 -2.5270 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9700 2.2673 -0.8850 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8001 0.9793 -1.2635 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4112 -0.6972 1.6671 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0761 -0.4083 0.2061 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5768 -0.3336 -3.6960 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3186 -1.9287 -3.8337 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3428 -0.4836 -3.8297 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5379 -0.9694 0.7907 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8790 -1.4485 1.1506 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2598 2.7254 1.2700 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6115 -5.0475 0.0116 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0012 -3.7579 1.0624 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9076 -3.5951 -0.7153 H 0 0 0 0 0 0 0 0 0 0 0 0
1 26 1 0 0 0 0
1 27 1 0 0 0 0
2 16 2 0 0 0 0
3 18 2 0 0 0 0
4 24 1 0 0 0 0
4 59 1 0 0 0 0
5 24 2 0 0 0 0
6 15 1 0 0 0 0
6 18 1 0 0 0 0
6 40 1 0 0 0 0
7 16 1 0 0 0 0
7 20 1 0 0 0 0
7 41 1 0 0 0 0
8 17 1 0 0 0 0
8 52 1 0 0 0 0
8 53 1 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
9 15 1 0 0 0 0
9 28 1 0 0 0 0
10 13 1 0 0 0 0
10 14 1 0 0 0 0
10 16 1 0 0 0 0
10 29 1 0 0 0 0
11 13 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 14 1 0 0 0 0
12 32 1 0 0 0 0
12 33 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 38 1 0 0 0 0
15 39 1 0 0 0 0
17 18 1 0 0 0 0
17 19 1 0 0 0 0
17 42 1 0 0 0 0
19 21 1 0 0 0 0
19 23 1 0 0 0 0
19 43 1 0 0 0 0
20 22 1 0 0 0 0
20 24 1 0 0 0 0
20 44 1 0 0 0 0
21 25 1 0 0 0 0
21 45 1 0 0 0 0
21 46 1 0 0 0 0
22 26 1 0 0 0 0
22 47 1 0 0 0 0
22 48 1 0 0 0 0
23 49 1 0 0 0 0
23 50 1 0 0 0 0
23 51 1 0 0 0 0
25 54 1 0 0 0 0
25 55 1 0 0 0 0
25 56 1 0 0 0 0
26 57 1 0 0 0 0
26 58 1 0 0 0 0
27 60 1 0 0 0 0
27 61 1 0 0 0 0
27 62 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-2-[[4-[[[(2S,3R)-2-amino-3-methylpentanoyl]amino]methyl]cyclohexanecarbonyl]amino]-4-methylsulfanylbutanoic acid
4.2 InChl
InChI=1S/C19H35N3O4S/c1-4-12(2)16(20)18(24)21-11-13-5-7-14(8-6-13)17(23)22-15(19(25)26)9-10-27-3/h12-16H,4-11,20H2,1-3H3,(H,21,24)(H,22,23)(H,25,26)/t12-,13?,14?,15+,16+/m1/s1
4.3 InChlKey
LTNCNCHCRIIRGR-WNZFAQLISA-N
4.4 Canonical SMILES
CC[C@@H](C)[C@@H](C(=O)NCC1CCC(CC1)C(=O)N[C@@H](CCSC)C(=O)O)N
4.5 lsomeric SMILES
-
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
