3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
68 68 0 1 0 0 0 0 0999 V2000
1.0269 -3.1508 -0.6151 S 0 0 0 0 0 0 0 0 0 0 0 0
-4.9639 0.1011 2.0678 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3919 1.8226 1.0068 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4171 -0.2352 0.7415 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.0054 0.1398 -1.5723 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.3372 -1.2201 -0.3511 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9619 -0.1051 -1.5059 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1778 1.7593 -0.9710 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.8896 -0.1893 -0.0483 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3044 0.1812 0.0929 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0170 1.8955 0.0844 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8552 1.0512 0.1806 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1269 2.8633 0.5165 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5665 0.8232 -0.8660 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3142 2.1222 1.1277 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7550 0.0833 -0.2556 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1365 2.6549 -0.5685 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9512 0.2831 0.8532 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2409 1.4069 -0.1402 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0345 -0.9792 0.3435 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1933 0.4107 -0.7942 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4993 -0.8961 -1.2026 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6861 -2.4599 0.3241 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2393 -0.7078 -0.5418 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8292 -1.6260 -0.0362 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5958 -0.0575 -0.3362 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7935 -0.4925 0.4418 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3500 0.6936 -0.3444 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5316 -0.6511 1.7694 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8805 -1.7789 -0.3783 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4114 -3.7422 0.9777 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6368 1.3870 0.9817 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2597 1.5563 -0.7070 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4716 3.4466 -0.3470 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7337 3.5803 1.2471 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8777 1.2855 -1.8116 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7953 0.0852 -1.1126 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9940 1.6739 2.0774 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1059 2.8399 1.3754 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1488 -0.6342 -0.9860 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4114 -0.5098 0.6024 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5460 3.3970 0.1260 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2015 3.1857 -1.4654 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1456 1.3956 -1.9185 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7628 -0.0030 -1.0391 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5853 0.8883 -1.7016 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3147 -0.6796 1.3603 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7522 -0.6882 -1.9785 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2459 -1.5582 -1.6619 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4091 -2.7868 -0.6847 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8414 -2.6755 0.9872 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5360 -3.0700 0.6479 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1334 0.1786 1.0943 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5729 -1.8902 0.7224 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0678 -0.9936 0.4299 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8070 0.2818 -2.1196 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4464 0.6710 -0.3447 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0348 1.6437 0.1025 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0578 0.7194 -1.3971 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1020 -1.4706 2.3570 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4307 0.2535 2.3801 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5977 -0.8524 1.6222 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2480 -2.5627 0.0546 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5874 -1.6719 -1.4256 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9116 -2.1517 -0.3966 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1218 -4.6852 0.8304 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2813 -3.0162 1.4115 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2417 -3.9170 1.6669 H 0 0 0 0 0 0 0 0 0 0 0 0
1 25 1 0 0 0 0
1 31 1 0 0 0 0
2 18 2 0 0 0 0
3 19 2 0 0 0 0
4 26 1 0 0 0 0
4 27 1 0 0 0 0
5 24 1 0 0 0 0
5 56 1 0 0 0 0
6 24 2 0 0 0 0
7 26 2 0 0 0 0
8 17 1 0 0 0 0
8 19 1 0 0 0 0
8 44 1 0 0 0 0
9 18 1 0 0 0 0
9 20 1 0 0 0 0
9 45 1 0 0 0 0
10 21 1 0 0 0 0
10 26 1 0 0 0 0
10 53 1 0 0 0 0
11 13 1 0 0 0 0
11 14 1 0 0 0 0
11 17 1 0 0 0 0
11 32 1 0 0 0 0
12 15 1 0 0 0 0
12 16 1 0 0 0 0
12 18 1 0 0 0 0
12 33 1 0 0 0 0
13 15 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 16 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
16 40 1 0 0 0 0
16 41 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
19 21 1 0 0 0 0
20 23 1 0 0 0 0
20 24 1 0 0 0 0
20 47 1 0 0 0 0
21 22 1 0 0 0 0
21 46 1 0 0 0 0
22 25 1 0 0 0 0
22 48 1 0 0 0 0
22 49 1 0 0 0 0
23 50 1 0 0 0 0
23 51 1 0 0 0 0
23 52 1 0 0 0 0
25 54 1 0 0 0 0
25 55 1 0 0 0 0
27 28 1 0 0 0 0
27 29 1 0 0 0 0
27 30 1 0 0 0 0
28 57 1 0 0 0 0
28 58 1 0 0 0 0
28 59 1 0 0 0 0
29 60 1 0 0 0 0
29 61 1 0 0 0 0
29 62 1 0 0 0 0
30 63 1 0 0 0 0
30 64 1 0 0 0 0
30 65 1 0 0 0 0
31 66 1 0 0 0 0
31 67 1 0 0 0 0
31 68 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R)-2-[[4-[[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]methyl]cyclohexanecarbonyl]amino]propanoic acid
4.2 InChl
InChI=1S/C21H37N3O6S/c1-13(19(27)28)23-17(25)15-8-6-14(7-9-15)12-22-18(26)16(10-11-31-5)24-20(29)30-21(2,3)4/h13-16H,6-12H2,1-5H3,(H,22,26)(H,23,25)(H,24,29)(H,27,28)/t13-,14?,15?,16+/m1/s1
4.3 InChlKey
AAMBWUDHMWGQJO-LMPOIIKSSA-N
4.4 Canonical SMILES
C[C@H](C(=O)O)NC(=O)C1CCC(CC1)CNC(=O)[C@H](CCSC)NC(=O)OC(C)(C)C
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
