3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
70 73 0 1 0 0 0 0 0999 V2000
3.4653 -3.4412 0.6270 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1819 -0.9399 -1.3959 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7962 2.4252 -0.5146 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4221 0.2486 1.8909 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1854 -0.6827 0.4543 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1339 1.7069 0.9498 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2779 -0.5424 0.0328 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2364 0.6410 -0.2477 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9736 -1.5507 -0.9064 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3892 -0.2868 -0.2782 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4492 -1.3809 -1.3235 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6432 -1.6763 -2.4084 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3253 0.2833 0.7939 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0956 -2.1576 -2.6089 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9121 -0.4709 2.0598 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4084 -0.6500 1.8973 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6541 -2.7931 -0.0344 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0278 -0.9192 -0.1736 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5179 4.0622 0.5901 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8897 2.6504 0.2787 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0949 4.5009 0.4049 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1586 4.9874 -0.5352 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1980 -1.1672 0.7447 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4210 -2.6628 0.9913 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6783 -3.4015 -0.3268 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6013 -2.9004 1.9400 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4134 1.3796 0.1379 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3238 0.1287 0.6705 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6246 0.4683 0.2898 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8563 2.3515 -0.9494 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1437 0.2798 -1.1330 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6861 1.5098 -1.9174 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1297 0.4616 -1.0365 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7692 -0.3547 -1.5438 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2055 -1.8550 -0.6916 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4250 -0.7365 -2.9291 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8775 -2.4091 -2.6792 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3903 0.1296 0.6060 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5881 -1.8151 -3.5224 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2211 -3.2430 -2.5219 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1530 0.0689 2.9818 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4144 -1.4397 2.1180 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8693 0.2113 2.3066 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0425 -1.5621 2.3759 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6189 -3.1664 -0.1039 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3863 2.0241 1.5604 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0697 4.5008 1.4155 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6893 5.2086 1.1177 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3697 3.7976 0.0138 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1490 4.6005 -1.5469 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4665 6.0228 -0.4555 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0816 -0.6429 1.6962 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5232 -3.0927 1.4513 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3088 -0.6095 -0.9809 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8723 -4.4623 -0.1293 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8120 -3.3657 -0.9934 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5487 -3.0105 -0.8636 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6759 -3.9634 2.1946 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4676 -2.3466 2.8750 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5557 -2.6039 1.4935 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2005 1.9065 1.0743 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3930 0.9718 0.8894 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3954 -0.4879 0.7708 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0221 2.8506 -1.4527 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4966 3.1271 -0.5111 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2322 0.1657 -1.1504 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7123 -0.6244 -1.5780 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0789 1.1999 -2.7757 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5353 2.0804 -2.3075 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0951 0.4312 -1.2313 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 2 0 0 0 0
2 18 2 0 0 0 0
3 20 2 0 0 0 0
4 28 2 0 0 0 0
5 10 1 0 0 0 0
5 16 1 0 0 0 0
5 18 1 0 0 0 0
6 13 1 0 0 0 0
6 20 1 0 0 0 0
6 46 1 0 0 0 0
7 23 1 0 0 0 0
7 28 1 0 0 0 0
7 54 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
8 70 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
9 17 1 0 0 0 0
10 13 1 0 0 0 0
10 33 1 0 0 0 0
11 14 1 0 0 0 0
11 34 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
14 39 1 0 0 0 0
14 40 1 0 0 0 0
15 16 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
17 45 1 0 0 0 0
18 23 1 0 0 0 0
19 20 1 0 0 0 0
19 21 1 0 0 0 0
19 22 1 0 0 0 0
19 47 1 0 0 0 0
21 22 1 0 0 0 0
21 48 1 0 0 0 0
21 49 1 0 0 0 0
22 50 1 0 0 0 0
22 51 1 0 0 0 0
23 24 1 0 0 0 0
23 52 1 0 0 0 0
24 25 1 0 0 0 0
24 26 1 0 0 0 0
24 53 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
26 58 1 0 0 0 0
26 59 1 0 0 0 0
26 60 1 0 0 0 0
27 29 1 0 0 0 0
27 30 1 0 0 0 0
27 61 1 0 0 0 0
29 31 1 0 0 0 0
29 62 1 0 0 0 0
29 63 1 0 0 0 0
30 32 1 0 0 0 0
30 64 1 0 0 0 0
30 65 1 0 0 0 0
31 32 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
4. 国际命名与标识
4.1 IUPAC Name
N-[(2R,3S)-1-[(2S)-2-(cyclopentylcarbamoylamino)-3-methylbutanoyl]-2-(1-formylcyclobutyl)pyrrolidin-3-yl]cyclopropanecarboxamide
4.2 InChl
InChI=1S/C24H38N4O4/c1-15(2)19(27-23(32)25-17-6-3-4-7-17)22(31)28-13-10-18(26-21(30)16-8-9-16)20(28)24(14-29)11-5-12-24/h14-20H,3-13H2,1-2H3,(H,26,30)(H2,25,27,32)/t18-,19-,20-/m0/s1
4.3 InChlKey
GCDRFILPPBOJLM-UFYCRDLUSA-N
4.4 Canonical SMILES
CC(C)[C@@H](C(=O)N1CC[C@@H]([C@H]1C2(CCC2)C=O)NC(=O)C3CC3)NC(=O)NC4CCCC4
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
