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
-0.8788 1.2771 1.5424 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3898 -2.1092 -1.3077 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0262 -2.4978 0.1970 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7204 0.2186 -0.3414 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1449 2.9922 -0.5583 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3014 -0.2505 -0.3531 N 0 0 0 0 0 0 0 0 0 0 0 0
5.9955 -1.2075 1.0555 N 0 0 0 0 0 0 0 0 0 0 0 0
6.5607 -0.0725 -0.8385 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.0584 0.6183 0.2743 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8688 -0.3650 0.3096 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3022 1.5366 -0.5568 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7028 1.1565 -0.0545 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8065 1.0049 0.3453 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8870 -0.3648 0.0380 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2281 0.1436 1.1411 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5428 0.9287 -1.1452 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1752 -1.7456 -0.2642 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2686 -0.7536 0.5543 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5320 -0.5101 -0.0378 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7149 1.5687 0.7065 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5858 -0.5428 1.3556 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1781 1.1729 -1.5827 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4536 1.5875 -0.7283 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8777 1.5909 0.9387 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5982 0.0542 -1.3362 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1365 -0.7989 0.7082 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7297 -0.8069 -0.9536 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9680 0.9444 1.2507 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8876 -0.1310 2.1448 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7442 -0.7151 0.7019 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9154 0.0298 -1.6472 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3580 1.6602 -1.1222 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7398 1.3524 -1.7567 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3192 -1.8472 0.6178 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4054 -0.3395 1.5607 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2487 3.3589 0.3870 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7934 3.2411 -0.8689 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6041 -3.0103 -1.6310 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3712 -1.6022 1.7499 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9891 -1.3504 1.2012 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5296 -0.2647 -0.6095 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3773 0.4574 -1.6836 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 2 0 0 0 0
2 17 1 0 0 0 0
2 38 1 0 0 0 0
3 17 2 0 0 0 0
4 10 1 0 0 0 0
4 13 1 0 0 0 0
4 25 1 0 0 0 0
5 11 1 0 0 0 0
5 36 1 0 0 0 0
5 37 1 0 0 0 0
6 18 1 0 0 0 0
6 19 2 0 0 0 0
7 19 1 0 0 0 0
7 39 1 0 0 0 0
7 40 1 0 0 0 0
8 19 1 0 0 0 0
8 41 1 0 0 0 0
8 42 1 0 0 0 0
9 10 1 0 0 0 0
9 15 1 0 0 0 0
9 16 1 0 0 0 0
9 20 1 0 0 0 0
10 17 1 0 0 0 0
10 21 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 22 1 0 0 0 0
12 14 1 0 0 0 0
12 23 1 0 0 0 0
12 24 1 0 0 0 0
14 18 1 0 0 0 0
14 26 1 0 0 0 0
14 27 1 0 0 0 0
15 28 1 0 0 0 0
15 29 1 0 0 0 0
15 30 1 0 0 0 0
16 31 1 0 0 0 0
16 32 1 0 0 0 0
16 33 1 0 0 0 0
18 34 1 0 0 0 0
18 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoic acid
4.2 InChl
InChI=1S/C11H23N5O3/c1-6(2)8(10(18)19)16-9(17)7(12)4-3-5-15-11(13)14/h6-8H,3-5,12H2,1-2H3,(H,16,17)(H,18,19)(H4,13,14,15)/t7-,8-/m0/s1
4.3 InChlKey
DAQIJMOLTMGJLO-YUMQZZPRSA-N
4.4 Canonical SMILES
CC(C)[C@@H](C(=O)O)NC(=O)[C@H](CCCN=C(N)N)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
