3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 54 0 1 0 0 0 0 0999 V2000
-0.5231 -3.3661 0.7160 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2979 -0.5997 1.3859 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2504 -4.8011 -0.7536 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2452 -5.8664 -0.4870 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2417 0.3351 -2.4868 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2464 -0.5267 -0.3562 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6284 2.3069 -1.3221 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.5937 0.7289 0.5923 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.7899 0.7207 1.5651 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.6959 -1.2339 1.1438 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7017 -2.6213 0.7168 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3208 -3.5066 -0.4341 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4921 -1.1462 0.6250 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1962 0.8901 -0.6161 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5130 1.4196 -1.1954 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9107 -4.8442 -0.5567 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0525 1.1286 -1.5954 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5716 1.6309 -0.1406 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7852 2.7464 -2.0687 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0919 2.2298 -1.4744 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3177 2.7185 -0.0386 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6749 2.8620 0.5070 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4464 0.5949 0.1872 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6195 2.1920 0.5566 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6529 3.0574 1.4820 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4244 0.7904 1.1624 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5276 2.0216 1.8098 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6419 0.1383 1.0757 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4730 -2.9470 1.4042 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0298 -3.0537 -1.3534 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9620 1.3962 0.3293 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8318 -1.1022 -0.9552 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8966 0.7457 -1.9735 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3414 2.3764 -1.7073 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7725 3.8414 -2.0732 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6908 2.4036 -3.1048 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3079 2.9024 -0.5642 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0841 1.1336 -1.4999 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9247 2.5605 -2.1064 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4850 2.3979 0.5991 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3335 3.8148 -0.0227 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9974 3.6758 0.2623 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3766 -0.3689 -0.3099 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6382 -5.6985 -0.8351 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7260 2.5959 1.5706 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4609 2.5477 -0.0506 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7329 4.0157 1.9867 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1054 -0.0162 1.4179 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2889 2.1736 2.5693 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5524 0.1542 1.9209 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9182 1.7259 1.5904 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5059 -1.7149 1.5191 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9227 -1.8050 0.8203 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 12 1 0 0 0 0
2 13 2 0 0 0 0
3 16 1 0 0 0 0
3 44 1 0 0 0 0
4 16 2 0 0 0 0
5 17 2 0 0 0 0
6 13 1 0 0 0 0
6 14 1 0 0 0 0
6 32 1 0 0 0 0
7 17 1 0 0 0 0
7 19 1 0 0 0 0
7 37 1 0 0 0 0
8 24 1 0 0 0 0
8 28 2 0 0 0 0
9 28 1 0 0 0 0
9 50 1 0 0 0 0
9 51 1 0 0 0 0
10 28 1 0 0 0 0
10 52 1 0 0 0 0
10 53 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 29 1 0 0 0 0
12 16 1 0 0 0 0
12 30 1 0 0 0 0
14 15 1 0 0 0 0
14 17 1 0 0 0 0
14 31 1 0 0 0 0
15 18 1 0 0 0 0
15 33 1 0 0 0 0
15 34 1 0 0 0 0
18 22 2 0 0 0 0
18 23 1 0 0 0 0
19 20 1 0 0 0 0
19 35 1 0 0 0 0
19 36 1 0 0 0 0
20 21 1 0 0 0 0
20 38 1 0 0 0 0
20 39 1 0 0 0 0
21 24 1 0 0 0 0
21 40 1 0 0 0 0
21 41 1 0 0 0 0
22 25 1 0 0 0 0
22 42 1 0 0 0 0
23 26 2 0 0 0 0
23 43 1 0 0 0 0
24 45 1 0 0 0 0
24 46 1 0 0 0 0
25 27 2 0 0 0 0
25 47 1 0 0 0 0
26 27 1 0 0 0 0
26 48 1 0 0 0 0
27 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[[(2S)-1-[4-(diaminomethylideneamino)butylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]oxirane-2-carboxylic acid
4.2 InChl
InChI=1S/C18H25N5O5/c19-18(20)22-9-5-4-8-21-15(24)12(10-11-6-2-1-3-7-11)23-16(25)13-14(28-13)17(26)27/h1-3,6-7,12-14H,4-5,8-10H2,(H,21,24)(H,23,25)(H,26,27)(H4,19,20,22)/t12-,13?,14?/m0/s1
4.3 InChlKey
CDANUSUTFSNLOG-HSBZDZAISA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)C[C@@H](C(=O)NCCCCN=C(N)N)NC(=O)C2C(O2)C(=O)O
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
