3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
70 70 0 1 0 0 0 0 0999 V2000
-5.1228 -1.2997 -1.7581 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3915 -1.3726 -0.2873 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2189 -0.0987 -1.0281 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.1873 0.4273 1.4246 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.6452 0.7213 -0.2790 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5427 -0.4600 1.1368 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1411 -0.3351 1.3708 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.1015 0.0432 -0.1277 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1775 0.6078 -0.4065 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0281 -1.2633 0.6840 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9404 -0.9035 0.2761 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0193 -2.4090 0.9293 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7042 0.0984 0.8934 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2729 -2.2631 0.0694 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9589 0.2435 0.0348 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1935 -1.4039 1.5905 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1055 -0.7613 -0.6543 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0414 0.8466 0.4472 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1700 -0.4085 0.4427 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2499 2.1186 0.0582 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.3215 0.3570 -0.8359 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1236 3.3919 0.0997 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5910 1.9309 -1.3148 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1385 1.6151 -1.6713 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7421 3.6594 1.4659 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5001 0.5167 0.1097 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3325 -0.0250 0.0092 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4684 -0.7352 -0.7375 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3011 -0.7203 -2.0176 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1696 0.0518 0.3687 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1910 -2.1706 -0.2931 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6936 -1.3160 -0.3616 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2981 -0.8556 1.3136 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3088 -2.4329 1.9877 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5404 -3.3707 0.7096 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0204 0.9167 0.6408 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9741 0.2238 1.9499 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9918 -2.4009 -0.9830 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9777 -3.0686 0.3096 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4385 1.2054 0.2542 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6719 0.2783 -1.0246 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6925 -2.3630 1.4116 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0946 -1.3660 2.6469 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0590 0.4877 1.9601 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4116 0.9471 1.4753 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4360 2.2648 0.7801 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9674 0.4627 0.7880 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5542 -0.4904 -1.4917 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9186 3.3385 -0.6535 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4997 4.2533 -0.1698 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1216 0.8706 -1.3853 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3288 1.8099 -2.1138 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9163 1.0699 -1.3346 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9888 2.8124 -1.5630 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9804 3.6539 2.2517 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2254 4.6419 1.4702 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5076 2.9189 1.7149 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9118 2.4801 -1.0372 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3144 1.4998 -2.3835 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0463 1.8490 -2.2376 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4599 0.3069 -2.3654 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7787 -1.2437 -2.8266 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2785 -1.1923 -1.8742 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1250 1.1292 0.1713 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7618 -0.1080 1.3699 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2263 -0.2345 0.4308 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8288 -2.2674 0.7334 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4491 -2.6469 -0.9444 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1093 -2.7684 -0.3378 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9752 0.5416 1.9978 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 2 0 0 0 0
2 19 2 0 0 0 0
3 27 1 0 0 0 0
3 28 1 0 0 0 0
4 26 1 0 0 0 0
4 70 1 0 0 0 0
5 26 2 0 0 0 0
6 27 2 0 0 0 0
7 16 1 0 0 0 0
7 19 1 0 0 0 0
7 44 1 0 0 0 0
8 17 1 0 0 0 0
8 21 1 0 0 0 0
8 47 1 0 0 0 0
9 18 1 0 0 0 0
9 27 1 0 0 0 0
9 51 1 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
10 16 1 0 0 0 0
10 32 1 0 0 0 0
11 14 1 0 0 0 0
11 15 1 0 0 0 0
11 17 1 0 0 0 0
11 33 1 0 0 0 0
12 14 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 15 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
18 19 1 0 0 0 0
18 20 1 0 0 0 0
18 45 1 0 0 0 0
20 22 1 0 0 0 0
20 23 1 0 0 0 0
20 46 1 0 0 0 0
21 24 1 0 0 0 0
21 26 1 0 0 0 0
21 48 1 0 0 0 0
22 25 1 0 0 0 0
22 49 1 0 0 0 0
22 50 1 0 0 0 0
23 52 1 0 0 0 0
23 53 1 0 0 0 0
23 54 1 0 0 0 0
24 58 1 0 0 0 0
24 59 1 0 0 0 0
24 60 1 0 0 0 0
25 55 1 0 0 0 0
25 56 1 0 0 0 0
25 57 1 0 0 0 0
28 29 1 0 0 0 0
28 30 1 0 0 0 0
28 31 1 0 0 0 0
29 61 1 0 0 0 0
29 62 1 0 0 0 0
29 63 1 0 0 0 0
30 64 1 0 0 0 0
30 65 1 0 0 0 0
30 66 1 0 0 0 0
31 67 1 0 0 0 0
31 68 1 0 0 0 0
31 69 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R)-2-[[4-[[[(2S,3R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]methyl]cyclohexanecarbonyl]amino]propanoic acid
4.2 InChl
InChI=1S/C22H39N3O6/c1-7-13(2)17(25-21(30)31-22(4,5)6)19(27)23-12-15-8-10-16(11-9-15)18(26)24-14(3)20(28)29/h13-17H,7-12H2,1-6H3,(H,23,27)(H,24,26)(H,25,30)(H,28,29)/t13-,14-,15?,16?,17+/m1/s1
4.3 InChlKey
KIDORVQUOANXCJ-AKNDPVLGSA-N
4.4 Canonical SMILES
CC[C@@H](C)[C@@H](C(=O)NCC1CCC(CC1)C(=O)N[C@H](C)C(=O)O)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
