3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
63 64 0 1 0 0 0 0 0999 V2000
-3.2310 -1.7605 1.7892 S 0 0 0 0 0 0 0 0 0 0 0 0
-5.6767 -1.3968 0.0195 S 0 0 0 0 0 0 0 0 0 0 0 0
0.3060 1.3752 1.4211 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6983 -1.8977 0.4912 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0449 -3.9729 -1.1005 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6720 3.4850 -0.9237 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6978 0.9829 -0.3824 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8107 -2.8730 -0.9542 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5623 3.5214 1.2211 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7192 0.5769 -0.6092 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6545 1.7711 -0.9012 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3679 -0.7123 -0.0122 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8414 1.4794 -1.8424 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4721 1.0085 0.2570 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9171 -0.5492 1.4158 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6987 2.7406 -1.9917 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3936 1.0016 -3.2248 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3702 -1.8759 -0.1160 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9138 1.3941 0.2782 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1489 0.6839 -0.2877 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0391 2.9023 0.0944 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0678 -0.8179 -0.1610 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6386 -0.8366 1.2607 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5621 -1.4491 0.9805 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4982 -1.5747 -1.1850 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0419 0.3818 1.7614 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4871 -2.8370 1.0980 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4230 -2.9625 -1.0675 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7400 4.9515 1.3304 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9175 -3.5936 0.0741 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2190 0.8615 1.1176 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6702 -0.0082 0.1493 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2967 0.2796 -1.5794 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0518 2.5868 -1.3244 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0424 2.1603 0.0489 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2099 -0.9492 -0.6744 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4770 0.7072 -1.3976 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1235 -0.7277 2.1494 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2881 0.4632 1.5919 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0636 3.0798 -1.0163 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5722 2.5449 -2.6227 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1287 3.5587 -2.4451 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2538 0.8846 -3.8929 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8960 0.0289 -3.1675 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7016 1.7140 -3.6863 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7390 0.7647 -1.3734 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8124 1.1621 1.3461 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0539 1.0454 0.2183 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2883 0.9476 -1.3453 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6175 -2.8364 -1.5665 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8368 2.9561 2.0189 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0057 -0.8698 1.7859 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1127 -1.0979 -2.0820 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3265 -4.5704 -0.4296 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5304 0.9131 2.5545 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8710 -3.3284 1.9871 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9809 -3.5519 -1.8654 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0991 5.3133 2.1381 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4823 5.4584 0.3977 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7850 5.1470 1.5829 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8583 -4.6742 0.1656 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7099 1.7968 1.3528 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5355 0.1057 -0.4882 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 23 1 0 0 0 0
2 23 1 0 0 0 0
2 32 1 0 0 0 0
3 14 2 0 0 0 0
4 18 2 0 0 0 0
5 8 1 0 0 0 0
5 54 1 0 0 0 0
6 21 2 0 0 0 0
7 14 1 0 0 0 0
7 19 1 0 0 0 0
7 46 1 0 0 0 0
8 18 1 0 0 0 0
8 50 1 0 0 0 0
9 21 1 0 0 0 0
9 29 1 0 0 0 0
9 51 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 14 1 0 0 0 0
10 33 1 0 0 0 0
11 13 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 15 1 0 0 0 0
12 18 1 0 0 0 0
12 36 1 0 0 0 0
13 16 1 0 0 0 0
13 17 1 0 0 0 0
13 37 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
17 45 1 0 0 0 0
19 20 1 0 0 0 0
19 21 1 0 0 0 0
19 47 1 0 0 0 0
20 22 1 0 0 0 0
20 48 1 0 0 0 0
20 49 1 0 0 0 0
22 24 2 0 0 0 0
22 25 1 0 0 0 0
23 26 2 0 0 0 0
24 27 1 0 0 0 0
24 52 1 0 0 0 0
25 28 2 0 0 0 0
25 53 1 0 0 0 0
26 31 1 0 0 0 0
26 55 1 0 0 0 0
27 30 2 0 0 0 0
27 56 1 0 0 0 0
28 30 1 0 0 0 0
28 57 1 0 0 0 0
29 58 1 0 0 0 0
29 59 1 0 0 0 0
29 60 1 0 0 0 0
30 61 1 0 0 0 0
31 32 2 0 0 0 0
31 62 1 0 0 0 0
32 63 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,3R)-N-hydroxy-N'-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-3-(2-methylpropyl)-2-(thiophen-2-ylsulfanylmethyl)butanediamide
4.2 InChl
InChI=1S/C23H31N3O4S2/c1-15(2)12-17(18(22(28)26-30)14-32-20-10-7-11-31-20)21(27)25-19(23(29)24-3)13-16-8-5-4-6-9-16/h4-11,15,17-19,30H,12-14H2,1-3H3,(H,24,29)(H,25,27)(H,26,28)/t17-,18+,19+/m1/s1
4.3 InChlKey
XFILPEOLDIKJHX-QYZOEREBSA-N
4.4 Canonical SMILES
CC(C)CC(C(CSC1=CC=CS1)C(=O)NO)C(=O)NC(CC2=CC=CC=C2)C(=O)NC
4.5 lsomeric SMILES
CC(C)C[C@H]([C@H](CSC1=CC=CS1)C(=O)NO)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)NC
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
