3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 46 0 1 0 0 0 0 0999 V2000
0.8127 -0.5305 1.0470 S 0 0 0 0 0 0 0 0 0 0 0 0
2.5412 1.9384 -2.1377 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1164 -1.8059 -0.0667 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3753 -0.4801 1.6331 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1798 2.4440 1.6021 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1594 -3.4891 0.0834 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7863 0.7498 -0.1147 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1496 1.9689 -0.4201 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5725 2.8271 0.2755 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8063 1.0059 0.9417 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8293 -1.4420 -0.2179 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1210 -0.6204 -0.4284 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2349 2.1188 0.0479 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2954 1.6814 -0.9812 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0775 -2.8717 0.2742 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0045 -1.4983 -1.5148 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2478 -0.9379 0.5072 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2582 2.1473 0.4110 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5838 1.9144 -0.3056 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0064 0.4636 -0.2012 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1874 -0.2708 -1.3592 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2022 -0.0926 1.0502 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5775 -1.6066 -1.2626 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5921 -1.4285 1.1467 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7798 -2.1854 -0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2561 1.3404 1.8807 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4766 -0.6650 -1.4646 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4211 3.1321 0.4236 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1390 -3.4302 0.3738 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7069 -3.4212 -0.4352 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5758 -2.8963 1.2496 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5603 -2.0263 -2.2987 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0600 -2.0365 -1.3702 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7635 -0.5048 -1.9058 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3223 1.7159 -1.3903 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4633 2.1960 -1.3593 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8621 -2.0269 0.5312 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4541 2.7374 -0.2289 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2689 3.7907 0.1369 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0315 0.1684 -2.3400 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0658 0.4817 1.9615 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7211 -2.1915 -2.1670 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7470 -1.8675 2.1286 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2526 -3.7236 1.0227 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 11 1 0 0 0 0
2 14 2 0 0 0 0
3 17 1 0 0 0 0
3 37 1 0 0 0 0
4 17 2 0 0 0 0
5 18 2 0 0 0 0
6 25 1 0 0 0 0
6 44 1 0 0 0 0
7 10 1 0 0 0 0
7 12 1 0 0 0 0
7 14 1 0 0 0 0
8 13 1 0 0 0 0
8 18 1 0 0 0 0
8 35 1 0 0 0 0
9 19 1 0 0 0 0
9 38 1 0 0 0 0
9 39 1 0 0 0 0
10 13 1 0 0 0 0
10 26 1 0 0 0 0
11 12 1 0 0 0 0
11 15 1 0 0 0 0
11 16 1 0 0 0 0
12 17 1 0 0 0 0
12 27 1 0 0 0 0
13 14 1 0 0 0 0
13 28 1 0 0 0 0
15 29 1 0 0 0 0
15 30 1 0 0 0 0
15 31 1 0 0 0 0
16 32 1 0 0 0 0
16 33 1 0 0 0 0
16 34 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
19 36 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
21 23 1 0 0 0 0
21 40 1 0 0 0 0
22 24 2 0 0 0 0
22 41 1 0 0 0 0
23 25 2 0 0 0 0
23 42 1 0 0 0 0
24 25 1 0 0 0 0
24 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,5R,6R)-6-[[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
4.2 InChl
InChI=1S/C16H19N3O5S/c1-16(2)11(15(23)24)19-13(22)10(14(19)25-16)18-12(21)9(17)7-3-5-8(20)6-4-7/h3-6,9-11,14,20H,17H2,1-2H3,(H,18,21)(H,23,24)/t9-,10-,11+,14-/m1/s1
4.3 InChlKey
LSQZJLSUYDQPKJ-NJBDSQKTSA-N
4.4 Canonical SMILES
CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=C(C=C3)O)N)C(=O)O)C
4.5 lsomeric SMILES
CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CC=C(C=C3)O)N)C(=O)O)C
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
