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
3.5935 -2.4005 0.3460 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8569 2.6264 0.0915 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9706 2.3624 -1.8875 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6929 -1.0837 -1.2867 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3620 -0.4554 0.6997 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8030 -2.1636 0.1223 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.5273 1.0328 -0.1580 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.6195 0.8081 -0.8679 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.7198 3.0143 -0.4765 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6623 -0.3389 -0.0294 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5101 0.6568 -1.1417 C 0 0 2 0 0 0 0 0 0 0 0 0
5.3297 -0.5825 -1.3511 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4907 -1.1795 0.3568 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1932 1.9565 -1.0369 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1210 -1.0680 1.1016 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3082 -0.1958 2.0885 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1571 1.1313 1.4491 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3309 -1.4150 -0.1595 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1174 0.0464 3.3696 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0457 1.9664 2.3623 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7061 -2.6489 -0.8963 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8274 -1.6612 -1.2033 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6755 -1.3354 0.0319 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7377 -0.3116 -0.2829 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0358 -0.4254 -0.7218 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6846 1.6641 -0.5199 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3227 -0.0928 0.7965 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5663 0.6906 -1.6774 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4090 -0.4943 -1.3913 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9262 -1.3453 -2.0067 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3641 -2.0214 1.5903 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3989 0.5563 0.6235 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5916 -0.7506 2.3837 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7247 0.9221 0.5349 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7028 1.7432 1.1548 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9604 0.7225 3.1931 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4930 0.4835 4.1550 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5131 -0.8961 3.7633 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3153 3.4913 0.1549 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0038 -2.4230 1.0831 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4929 2.3465 3.2261 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4353 2.8312 1.8154 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8990 1.3826 2.7215 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1364 -2.8558 -1.8087 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1211 -3.5962 -0.5360 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3945 -0.7350 -1.6032 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4656 -2.0767 -1.9929 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0483 -0.9507 0.8451 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1568 -2.2481 0.4037 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6730 1.4810 0.1459 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5809 -1.3320 -0.9413 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9237 3.5745 -0.1876 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5536 3.5319 -0.7353 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 2 0 0 0 0
2 14 1 0 0 0 0
2 39 1 0 0 0 0
3 14 2 0 0 0 0
4 18 2 0 0 0 0
5 13 1 0 0 0 0
5 15 1 0 0 0 0
5 32 1 0 0 0 0
6 18 1 0 0 0 0
6 21 1 0 0 0 0
6 40 1 0 0 0 0
7 24 1 0 0 0 0
7 26 1 0 0 0 0
7 50 1 0 0 0 0
8 25 1 0 0 0 0
8 26 2 0 0 0 0
9 26 1 0 0 0 0
9 52 1 0 0 0 0
9 53 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
10 27 1 0 0 0 0
11 12 1 0 0 0 0
11 14 1 0 0 0 0
11 28 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
15 16 1 0 0 0 0
15 18 1 0 0 0 0
15 31 1 0 0 0 0
16 17 1 0 0 0 0
16 19 1 0 0 0 0
16 33 1 0 0 0 0
17 20 1 0 0 0 0
17 34 1 0 0 0 0
17 35 1 0 0 0 0
19 36 1 0 0 0 0
19 37 1 0 0 0 0
19 38 1 0 0 0 0
20 41 1 0 0 0 0
20 42 1 0 0 0 0
20 43 1 0 0 0 0
21 22 1 0 0 0 0
21 44 1 0 0 0 0
21 45 1 0 0 0 0
22 23 1 0 0 0 0
22 46 1 0 0 0 0
22 47 1 0 0 0 0
23 24 1 0 0 0 0
23 48 1 0 0 0 0
23 49 1 0 0 0 0
24 25 2 0 0 0 0
25 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,2S)-2-[[(2S,3S)-1-[3-(2-amino-1H-imidazol-5-yl)propylamino]-3-methyl-1-oxopentan-2-yl]carbamoyl]cyclopropane-1-carboxylic acid
4.2 InChl
InChI=1S/C17H27N5O4/c1-3-9(2)13(22-14(23)11-7-12(11)16(25)26)15(24)19-6-4-5-10-8-20-17(18)21-10/h8-9,11-13H,3-7H2,1-2H3,(H,19,24)(H,22,23)(H,25,26)(H3,18,20,21)/t9-,11-,12-,13-/m0/s1
4.3 InChlKey
MVIUINKRBCGPBQ-BQUFFADESA-N
4.4 Canonical SMILES
CC[C@H](C)[C@@H](C(=O)NCCCC1=CN=C(N1)N)NC(=O)[C@H]2C[C@@H]2C(=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
