3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 41 0 1 0 0 0 0 0999 V2000
-0.7317 1.0608 -0.3127 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5142 -1.2151 -0.8301 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9446 -0.8392 1.1193 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6597 -0.0947 -0.2791 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0688 -0.9993 0.4024 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1250 -0.1340 -0.9368 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2533 0.6029 0.4115 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.3661 0.2980 0.4956 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9338 -0.9414 -0.9562 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2310 -0.5211 1.1038 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8275 -0.1633 -0.2555 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3777 -0.4294 0.1054 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5299 -1.2974 -2.3785 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5929 -1.4365 2.2632 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1800 0.8428 -0.1108 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4505 0.8781 -0.3498 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0433 -0.1472 0.1080 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8346 2.2035 0.4741 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8326 2.3450 -0.2837 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5358 -0.0126 0.2100 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1378 -1.8622 -0.3967 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0062 0.4803 1.4901 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0519 -2.0049 0.3203 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2528 0.5357 -1.6903 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3105 -0.3988 -2.9665 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6315 -1.9237 -2.3857 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3324 -1.8413 -2.8878 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8313 -2.4472 1.9125 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4683 -1.0593 2.8022 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7613 -1.5170 2.9713 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3590 0.9553 -1.1868 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2796 0.5761 -1.3892 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0948 1.1474 1.2547 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6400 2.1394 1.5510 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6469 2.9211 0.3159 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9311 2.6092 0.0055 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0397 2.6558 0.7467 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0245 2.9769 -0.6671 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7331 2.5423 -0.8749 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6367 -0.5648 0.0252 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1477 0.9416 0.3789 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2891 -0.5894 1.1188 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 2 0 0 0 0
2 12 2 0 0 0 0
3 17 2 0 0 0 0
4 20 2 0 0 0 0
5 10 1 0 0 0 0
5 11 1 0 0 0 0
5 23 1 0 0 0 0
6 9 1 0 0 0 0
6 17 1 0 0 0 0
6 24 1 0 0 0 0
7 12 1 0 0 0 0
7 16 1 0 0 0 0
7 33 1 0 0 0 0
8 15 1 0 0 0 0
8 40 1 0 0 0 0
8 41 1 0 0 0 0
9 11 1 0 0 0 0
9 13 1 0 0 0 0
9 21 1 0 0 0 0
10 12 1 0 0 0 0
10 14 1 0 0 0 0
10 22 1 0 0 0 0
13 25 1 0 0 0 0
13 26 1 0 0 0 0
13 27 1 0 0 0 0
14 28 1 0 0 0 0
14 29 1 0 0 0 0
14 30 1 0 0 0 0
15 17 1 0 0 0 0
15 18 1 0 0 0 0
15 31 1 0 0 0 0
16 19 1 0 0 0 0
16 20 1 0 0 0 0
16 32 1 0 0 0 0
18 34 1 0 0 0 0
18 35 1 0 0 0 0
18 36 1 0 0 0 0
19 37 1 0 0 0 0
19 38 1 0 0 0 0
19 39 1 0 0 0 0
20 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-amino-N-[1-oxo-1-[[1-oxo-1-(1-oxopropan-2-ylamino)propan-2-yl]amino]propan-2-yl]propanamide
4.2 InChl
InChI=1S/C12H22N4O4/c1-6(5-17)14-11(19)8(3)16-12(20)9(4)15-10(18)7(2)13/h5-9H,13H2,1-4H3,(H,14,19)(H,15,18)(H,16,20)
4.3 InChlKey
IBESLJAKWGLDDJ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C=O)NC(=O)C(C)NC(=O)C(C)NC(=O)C(C)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
