3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
74 75 0 1 0 0 0 0 0999 V2000
3.0873 -1.4635 0.1033 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8298 1.7062 1.1504 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8401 -1.4644 -0.2021 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6142 -2.1702 1.0675 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1805 1.5569 1.9915 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5814 -0.1989 2.2530 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8432 1.9622 -0.9448 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.5909 -0.0419 0.1600 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5699 0.3169 0.3309 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5414 1.6125 -0.2177 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2943 0.7562 -0.2679 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1264 1.1270 -1.5113 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4952 2.2175 0.7386 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2667 0.1523 -1.2252 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6365 1.2435 1.0233 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6445 2.6231 -0.5267 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0015 0.9100 -0.7707 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3410 -0.2623 0.0644 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1186 1.9072 -1.0572 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9549 1.8834 0.2211 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8450 1.5545 -0.0684 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8756 0.4307 0.6646 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7405 -0.4463 0.6990 C 0 0 1 0 0 0 0 0 0 0 0 0
6.5747 -0.8953 -0.5258 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.0599 -1.3009 0.3986 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8342 0.3064 -1.4601 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9319 -2.0704 -1.2755 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5973 0.2977 1.7155 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2132 -2.7378 -0.0119 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7104 -0.0313 -2.6590 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8832 -2.7124 -0.7619 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1299 -3.8207 -0.5792 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9826 -2.9479 1.4839 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9825 0.7409 0.2869 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7674 1.6095 -0.7725 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5199 1.9825 -2.0753 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6113 0.6340 -2.1555 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0158 2.4939 1.6854 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9054 3.1400 0.3082 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8448 -0.7698 -0.8068 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7521 -0.1302 -2.1676 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3787 1.7333 1.6657 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2509 0.3894 1.5958 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3471 3.3192 -1.3182 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8806 3.2166 0.3640 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6688 0.3973 -1.6798 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9600 1.7899 -1.9391 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7298 1.5492 -1.8947 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7615 2.9130 -1.2984 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5005 2.5342 0.9773 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9838 2.2180 0.0623 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9277 0.3027 1.7495 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6594 -0.1773 0.1998 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6652 1.3267 0.2717 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3855 -1.3366 1.2353 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5473 -1.2554 -0.1634 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8903 0.7132 -1.8420 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3223 1.1093 -0.8947 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0413 -1.7565 -1.8287 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6334 -2.5108 -1.9913 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6436 -2.8652 -0.5796 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6504 -0.4931 -2.3415 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2034 -0.7102 -3.3508 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9525 0.8811 -3.2138 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2435 -1.9092 -0.3806 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0404 -2.5043 -1.8265 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3424 -3.6597 -0.6687 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9802 -4.0779 0.0572 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5331 -3.5226 -1.5541 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5749 -4.7562 -0.7182 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5694 -2.0439 1.9466 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8773 -3.2184 2.0499 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2703 -3.7650 1.6496 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7564 1.9973 2.6521 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 2 0 0 0 0
2 21 2 0 0 0 0
3 25 1 0 0 0 0
3 29 1 0 0 0 0
4 25 2 0 0 0 0
5 28 1 0 0 0 0
5 74 1 0 0 0 0
6 28 2 0 0 0 0
7 16 1 0 0 0 0
7 21 1 0 0 0 0
7 47 1 0 0 0 0
8 17 1 0 0 0 0
8 22 1 0 0 0 0
8 25 1 0 0 0 0
9 18 1 0 0 0 0
9 23 1 0 0 0 0
9 54 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 34 1 0 0 0 0
11 14 1 0 0 0 0
11 15 1 0 0 0 0
11 18 1 0 0 0 0
11 35 1 0 0 0 0
12 14 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 15 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
16 44 1 0 0 0 0
16 45 1 0 0 0 0
17 19 1 0 0 0 0
17 21 1 0 0 0 0
17 46 1 0 0 0 0
19 20 1 0 0 0 0
19 48 1 0 0 0 0
19 49 1 0 0 0 0
20 22 1 0 0 0 0
20 50 1 0 0 0 0
20 51 1 0 0 0 0
22 52 1 0 0 0 0
22 53 1 0 0 0 0
23 24 1 0 0 0 0
23 28 1 0 0 0 0
23 55 1 0 0 0 0
24 26 1 0 0 0 0
24 27 1 0 0 0 0
24 56 1 0 0 0 0
26 30 1 0 0 0 0
26 57 1 0 0 0 0
26 58 1 0 0 0 0
27 59 1 0 0 0 0
27 60 1 0 0 0 0
27 61 1 0 0 0 0
29 31 1 0 0 0 0
29 32 1 0 0 0 0
29 33 1 0 0 0 0
30 62 1 0 0 0 0
30 63 1 0 0 0 0
30 64 1 0 0 0 0
31 65 1 0 0 0 0
31 66 1 0 0 0 0
31 67 1 0 0 0 0
32 68 1 0 0 0 0
32 69 1 0 0 0 0
32 70 1 0 0 0 0
33 71 1 0 0 0 0
33 72 1 0 0 0 0
33 73 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,3S)-3-methyl-2-[[4-[[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]methyl]cyclohexanecarbonyl]amino]pentanoic acid
4.2 InChl
InChI=1S/C24H41N3O6/c1-6-15(2)19(22(30)31)26-20(28)17-11-9-16(10-12-17)14-25-21(29)18-8-7-13-27(18)23(32)33-24(3,4)5/h15-19H,6-14H2,1-5H3,(H,25,29)(H,26,28)(H,30,31)/t15-,16?,17?,18-,19-/m0/s1
4.3 InChlKey
FPGCWHRLVNLPSA-HJTRDACESA-N
4.4 Canonical SMILES
CC[C@H](C)[C@@H](C(=O)O)NC(=O)C1CCC(CC1)CNC(=O)[C@@H]2CCCN2C(=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
