3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 49 0 1 0 0 0 0 0999 V2000
-0.9192 0.7594 -1.9256 S 0 0 0 0 0 0 0 0 0 0 0 0
3.6489 -3.3993 0.5783 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.0414 0.9728 2.6348 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4499 -0.1403 -1.0739 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1799 0.5502 2.8462 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9000 -1.6306 2.2171 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9402 1.6413 1.6721 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3627 2.5141 -0.9484 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9616 -1.8739 -0.8589 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3678 0.9313 0.6856 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5479 1.3204 -0.1903 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6423 1.1405 -0.9332 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9796 -1.6156 -0.7373 N 0 0 0 0 0 0 0 0 0 0 0 0
5.7600 -3.8344 -0.9792 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9867 1.7752 -0.4323 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3494 1.9920 0.3114 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3323 1.2460 1.4937 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4744 0.1444 0.6943 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1498 -0.1389 -0.4449 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6839 0.3043 -1.8300 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4307 -0.9359 -0.5064 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8681 -0.4387 1.9856 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7135 1.2201 0.5494 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8112 0.4876 -0.1780 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9655 -0.9660 -0.0609 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6815 -0.7317 -1.1965 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1423 -1.7656 0.7038 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6579 0.2254 -1.8102 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9095 -2.9018 -0.4744 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3119 3.1478 -1.7919 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6017 2.6793 -0.5135 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5500 3.0469 0.5335 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2845 1.1572 -2.1644 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8280 -0.5094 -2.5488 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5406 0.9084 -1.1204 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2695 -1.8301 -1.1213 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7589 -1.2669 0.4835 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4493 0.2047 3.7239 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2928 -1.4918 1.3138 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7672 1.1038 -1.1693 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6329 -0.2613 -1.9051 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3147 0.5157 -2.8064 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0995 4.2200 -1.8082 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2343 2.7586 -2.8119 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3249 2.9961 -1.4065 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6707 -4.8189 -0.7502 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5185 -3.5831 -1.6045 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 20 1 0 0 0 0
2 27 1 0 0 0 0
2 29 1 0 0 0 0
3 17 2 0 0 0 0
4 21 1 0 0 0 0
4 26 1 0 0 0 0
5 22 1 0 0 0 0
5 38 1 0 0 0 0
6 22 2 0 0 0 0
7 23 2 0 0 0 0
8 12 1 0 0 0 0
8 30 1 0 0 0 0
9 26 2 0 0 0 0
10 15 1 0 0 0 0
10 17 1 0 0 0 0
10 18 1 0 0 0 0
11 16 1 0 0 0 0
11 23 1 0 0 0 0
11 35 1 0 0 0 0
12 24 2 0 0 0 0
13 25 1 0 0 0 0
13 29 2 0 0 0 0
14 29 1 0 0 0 0
14 46 1 0 0 0 0
14 47 1 0 0 0 0
15 16 1 0 0 0 0
15 31 1 0 0 0 0
16 17 1 0 0 0 0
16 32 1 0 0 0 0
18 19 2 0 0 0 0
18 22 1 0 0 0 0
19 20 1 0 0 0 0
19 21 1 0 0 0 0
20 33 1 0 0 0 0
20 34 1 0 0 0 0
21 36 1 0 0 0 0
21 37 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 27 2 0 0 0 0
26 28 1 0 0 0 0
27 39 1 0 0 0 0
28 40 1 0 0 0 0
28 41 1 0 0 0 0
28 42 1 0 0 0 0
30 43 1 0 0 0 0
30 44 1 0 0 0 0
30 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(6R,7R)-3-(acetyloxymethyl)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
4.2 InChl
InChI=1S/C16H17N5O7S2/c1-6(22)28-3-7-4-29-14-10(13(24)21(14)11(7)15(25)26)19-12(23)9(20-27-2)8-5-30-16(17)18-8/h5,10,14H,3-4H2,1-2H3,(H2,17,18)(H,19,23)(H,25,26)/b20-9-/t10-,14-/m1/s1
4.3 InChlKey
GPRBEKHLDVQUJE-QSWIMTSFSA-N
4.4 Canonical SMILES
CC(=O)OCC1=C(N2C(C(C2=O)NC(=O)C(=NOC)C3=CSC(=N3)N)SC1)C(=O)O
4.5 lsomeric SMILES
CC(=O)OCC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)/C(=N\OC)/C3=CSC(=N3)N)SC1)C(=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
