3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 44 0 1 0 0 0 0 0999 V2000
-0.6675 1.8769 -1.5054 S 0 0 0 0 0 0 0 0 0 0 0 0
6.5295 -0.3938 -0.7022 S 0 0 0 0 0 0 0 0 0 0 0 0
1.0174 -0.2220 2.2852 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9465 0.1451 -0.6374 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6318 -1.1381 2.4507 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6904 1.2045 1.4572 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3252 -2.4701 1.1284 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3534 -1.6078 -1.1716 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6392 0.6064 0.8258 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0595 1.7317 -0.1074 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4868 1.9474 0.2915 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9566 1.8977 0.8387 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5181 0.5707 1.5214 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7072 -0.1917 0.5685 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5712 0.0853 -0.4370 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3746 1.2372 -1.4201 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8231 -0.7049 -0.7335 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3513 1.3942 0.2903 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8465 -1.4044 1.3885 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3262 1.2597 -0.8624 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8579 -0.1460 -0.8943 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1658 -0.4339 -0.8820 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1529 -1.2998 -1.0645 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0099 -2.4379 -1.0373 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3286 -2.0881 -0.8471 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2594 0.5817 -0.7442 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1272 2.6822 0.7938 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1689 2.6966 1.5591 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0456 2.0625 -1.1582 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6276 0.9084 -2.4336 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8852 1.8658 -1.1003 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7551 -1.1178 -1.7478 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9507 -1.5445 -0.0422 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1155 2.0063 -0.7174 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8427 1.4842 -1.8197 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7528 -1.9231 3.0264 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0804 -1.3457 -1.2035 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6760 -3.4610 -1.1516 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1836 -2.7465 -0.7864 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1094 1.3869 -1.4676 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2710 0.9764 0.2748 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2237 0.1066 -0.9457 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 16 1 0 0 0 0
2 21 1 0 0 0 0
2 25 1 0 0 0 0
3 13 2 0 0 0 0
4 17 1 0 0 0 0
4 22 1 0 0 0 0
5 19 1 0 0 0 0
5 36 1 0 0 0 0
6 18 2 0 0 0 0
7 19 2 0 0 0 0
8 22 2 0 0 0 0
9 11 1 0 0 0 0
9 13 1 0 0 0 0
9 14 1 0 0 0 0
10 12 1 0 0 0 0
10 18 1 0 0 0 0
10 31 1 0 0 0 0
11 12 1 0 0 0 0
11 27 1 0 0 0 0
12 13 1 0 0 0 0
12 28 1 0 0 0 0
14 15 2 0 0 0 0
14 19 1 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
16 29 1 0 0 0 0
16 30 1 0 0 0 0
17 32 1 0 0 0 0
17 33 1 0 0 0 0
18 20 1 0 0 0 0
20 21 1 0 0 0 0
20 34 1 0 0 0 0
20 35 1 0 0 0 0
21 23 2 0 0 0 0
22 26 1 0 0 0 0
23 24 1 0 0 0 0
23 37 1 0 0 0 0
24 25 2 0 0 0 0
24 38 1 0 0 0 0
25 39 1 0 0 0 0
26 40 1 0 0 0 0
26 41 1 0 0 0 0
26 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(6R,7R)-3-(acetyloxymethyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
4.2 InChl
InChI=1S/C16H16N2O6S2/c1-8(19)24-6-9-7-26-15-12(14(21)18(15)13(9)16(22)23)17-11(20)5-10-3-2-4-25-10/h2-4,12,15H,5-7H2,1H3,(H,17,20)(H,22,23)/t12-,15-/m1/s1
4.3 InChlKey
XIURVHNZVLADCM-IUODEOHRSA-N
4.4 Canonical SMILES
CC(=O)OCC1=C(N2C(C(C2=O)NC(=O)CC3=CC=CS3)SC1)C(=O)O
4.5 lsomeric SMILES
CC(=O)OCC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)CC3=CC=CS3)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
