3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
78 80 0 1 0 0 0 0 0999 V2000
4.3224 0.7482 0.7754 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5340 -0.7851 1.8509 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3553 -0.1605 -1.1155 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2988 -1.1109 -1.9248 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9491 0.4203 -0.0805 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4857 -1.8036 0.1357 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.8351 -1.8935 -1.1765 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9137 2.5809 -0.3112 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9180 2.3554 -1.4748 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0662 1.2247 0.3755 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2623 3.6387 0.5924 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2010 3.3780 -1.2580 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4355 0.9084 -1.3506 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2165 3.6106 0.2430 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4912 -0.6826 0.6235 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3010 0.5160 -0.0975 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0905 -1.7963 -0.2100 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6186 -3.1555 -0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2544 -0.1930 0.4916 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0109 -4.2869 -0.8365 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5371 -3.5464 1.4891 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1088 -3.0333 -0.3793 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5683 0.1274 0.4430 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8781 -1.5354 -0.1327 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4925 -1.4558 -0.7609 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2260 0.9219 -0.5626 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6318 -0.2748 1.1633 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6507 2.2653 0.0261 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0543 1.0706 1.7491 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0163 2.1779 0.7004 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5758 0.5095 1.5253 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3638 -1.3864 0.4095 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0215 0.6464 -0.9208 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8775 2.9596 -0.6719 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3817 2.5105 -2.4552 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0704 1.2651 1.4700 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6721 4.6255 0.3422 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4404 3.4732 1.6591 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0557 4.3139 -1.7697 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1723 3.0479 -1.6384 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8715 0.2980 -2.1490 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6505 0.8046 -1.3873 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7235 4.5413 0.5130 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7198 2.7841 0.7577 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0016 -1.5616 -1.2744 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7432 -1.9982 1.0988 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5114 0.0549 1.2628 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0068 -4.0384 -1.9035 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5299 -5.2309 -0.7052 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0539 -4.4614 -0.5508 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1982 -2.9569 2.1300 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8718 -4.5843 1.6183 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4802 -3.5046 1.8886 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6188 -3.9993 -0.2885 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6274 -2.3348 0.2808 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2270 -2.6915 -1.4130 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8835 -2.3249 0.6285 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8903 0.6909 -1.4041 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2192 1.0510 -0.9732 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6155 -1.0273 1.9607 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4087 -0.5790 0.4530 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6780 3.0230 -0.7652 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9025 2.5956 0.7575 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3871 1.3316 2.5798 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0650 0.9912 2.1651 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2583 3.1383 1.1692 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7861 1.9890 -0.0579 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5610 0.0697 1.3394 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6877 1.5982 1.5845 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2295 0.1800 2.5116 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3307 -1.9030 0.4409 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8668 -1.7522 -0.4921 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7773 -1.7233 1.2717 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0805 0.4145 -1.0856 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9022 1.7342 -0.9858 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4895 0.2132 -1.7715 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7420 -2.1065 -0.7648 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5365 -2.7580 -1.6281 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 23 1 0 0 0 0
2 15 2 0 0 0 0
3 16 2 0 0 0 0
4 25 2 0 0 0 0
5 10 1 0 0 0 0
5 13 1 0 0 0 0
5 15 1 0 0 0 0
6 17 1 0 0 0 0
6 25 1 0 0 0 0
6 46 1 0 0 0 0
7 24 1 0 0 0 0
7 77 1 0 0 0 0
7 78 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
8 34 1 0 0 0 0
9 12 1 0 0 0 0
9 13 1 0 0 0 0
9 35 1 0 0 0 0
10 16 1 0 0 0 0
10 36 1 0 0 0 0
11 14 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
12 14 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
15 17 1 0 0 0 0
17 18 1 0 0 0 0
17 45 1 0 0 0 0
18 20 1 0 0 0 0
18 21 1 0 0 0 0
18 22 1 0 0 0 0
19 24 1 0 0 0 0
19 26 1 0 0 0 0
19 27 1 0 0 0 0
19 47 1 0 0 0 0
20 48 1 0 0 0 0
20 49 1 0 0 0 0
20 50 1 0 0 0 0
21 51 1 0 0 0 0
21 52 1 0 0 0 0
21 53 1 0 0 0 0
22 54 1 0 0 0 0
22 55 1 0 0 0 0
22 56 1 0 0 0 0
23 31 1 0 0 0 0
23 32 1 0 0 0 0
23 33 1 0 0 0 0
24 25 1 0 0 0 0
24 57 1 0 0 0 0
26 28 1 0 0 0 0
26 58 1 0 0 0 0
26 59 1 0 0 0 0
27 29 1 0 0 0 0
27 60 1 0 0 0 0
27 61 1 0 0 0 0
28 30 1 0 0 0 0
28 62 1 0 0 0 0
28 63 1 0 0 0 0
29 30 1 0 0 0 0
29 64 1 0 0 0 0
29 65 1 0 0 0 0
30 66 1 0 0 0 0
30 67 1 0 0 0 0
31 68 1 0 0 0 0
31 69 1 0 0 0 0
31 70 1 0 0 0 0
32 71 1 0 0 0 0
32 72 1 0 0 0 0
32 73 1 0 0 0 0
33 74 1 0 0 0 0
33 75 1 0 0 0 0
33 76 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl 2-[2-[(2-amino-2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate
4.2 InChl
InChI=1S/C26H45N3O4/c1-25(2,3)21(28-22(30)19(27)16-11-8-7-9-12-16)23(31)29-15-17-13-10-14-18(17)20(29)24(32)33-26(4,5)6/h16-21H,7-15,27H2,1-6H3,(H,28,30)
4.3 InChlKey
LLEPKFITUHEOIF-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)C(C(=O)N1CC2CCCC2C1C(=O)OC(C)(C)C)NC(=O)C(C3CCCCC3)N
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
