3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 49 0 1 0 0 0 0 0999 V2000
4.3366 0.0125 1.0444 S 0 0 0 0 0 0 0 0 0 0 0 0
-5.5081 -0.7186 0.0402 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.1028 1.7905 -0.3080 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5157 -4.5565 -0.4332 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5834 -3.4195 -2.1614 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9812 0.8072 -0.2257 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0825 -1.2203 1.2185 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2285 0.9580 2.1403 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1435 -0.5035 1.7933 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7342 4.7291 -0.3636 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7453 -0.3682 0.5395 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0921 -1.3461 -0.3838 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4568 1.4278 -0.3248 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1855 -1.6391 0.7041 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4646 3.9999 1.3977 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.9952 -3.1140 1.0766 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5768 -1.5242 -0.3817 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2240 -2.2059 -0.1451 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7423 -1.0359 -1.8171 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0489 -3.4278 -1.0292 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0081 3.1051 -0.8311 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4681 -0.5863 0.6197 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6402 0.2297 0.1422 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5162 3.0978 -2.2661 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4865 3.4836 -0.7848 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8220 4.0252 0.0678 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0033 -0.3626 0.2090 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1450 0.2939 -0.2003 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4663 -1.9319 0.6627 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3535 -2.2716 -0.1836 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1630 -2.5366 0.9002 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6513 -1.8528 -2.5387 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7312 -0.5936 -1.9712 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0036 -0.2680 -2.0724 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1132 0.4209 0.3519 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2903 -1.2882 -1.3239 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0321 2.3105 -2.8555 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3292 4.0597 -2.7564 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5958 2.9166 -2.3220 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0736 2.8318 -1.4424 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6434 4.5221 -1.0949 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9097 3.3597 0.2182 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4206 -5.3418 -1.0133 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9280 1.0637 -0.1264 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2521 1.2862 -0.6158 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2664 3.3933 1.7542 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9493 4.5757 2.0781 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4145 -3.8572 1.4508 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9914 -3.3003 1.0277 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 7 2 0 0 0 0
1 8 2 0 0 0 0
1 11 1 0 0 0 0
2 28 1 0 0 0 0
2 29 1 0 0 0 0
3 13 1 0 0 0 0
3 21 1 0 0 0 0
4 20 1 0 0 0 0
4 43 1 0 0 0 0
5 20 2 0 0 0 0
6 44 1 0 0 0 0
9 22 2 0 0 0 0
10 26 2 0 0 0 0
11 17 1 0 0 0 0
11 35 1 0 0 0 0
12 18 1 0 0 0 0
12 22 1 0 0 0 0
12 36 1 0 0 0 0
13 23 2 0 0 0 0
14 27 1 0 0 0 0
14 29 2 0 0 0 0
15 26 1 0 0 0 0
15 46 1 0 0 0 0
15 47 1 0 0 0 0
16 29 1 0 0 0 0
16 48 1 0 0 0 0
16 49 1 0 0 0 0
17 18 1 0 0 0 0
17 19 1 0 0 0 0
17 30 1 0 0 0 0
18 20 1 0 0 0 0
18 31 1 0 0 0 0
19 32 1 0 0 0 0
19 33 1 0 0 0 0
19 34 1 0 0 0 0
21 24 1 0 0 0 0
21 25 1 0 0 0 0
21 26 1 0 0 0 0
22 23 1 0 0 0 0
23 27 1 0 0 0 0
24 37 1 0 0 0 0
24 38 1 0 0 0 0
24 39 1 0 0 0 0
25 40 1 0 0 0 0
25 41 1 0 0 0 0
25 42 1 0 0 0 0
27 28 2 0 0 0 0
28 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[[(2Z)-2-(1-amino-2-methyl-1-oxopropan-2-yl)oxyimino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-(sulfoamino)butanoic acid
4.2 InChl
InChI=1S/C13H20N6O8S2/c1-5(19-29(24,25)26)7(10(21)22)17-9(20)8(6-4-28-12(15)16-6)18-27-13(2,3)11(14)23/h4-5,7,19H,1-3H3,(H2,14,23)(H2,15,16)(H,17,20)(H,21,22)(H,24,25,26)/b18-8-
4.3 InChlKey
SOFNQUFSURUYTQ-LSCVHKIXSA-N
4.4 Canonical SMILES
CC(C(C(=O)O)NC(=O)C(=NOC(C)(C)C(=O)N)C1=CSC(=N1)N)NS(=O)(=O)O
4.5 lsomeric SMILES
CC(C(C(=O)O)NC(=O)/C(=N\OC(C)(C)C(=O)N)/C1=CSC(=N1)N)NS(=O)(=O)O
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
