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
-0.5321 1.1632 1.0320 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.7683 -2.4477 -0.8584 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7073 -2.4266 1.5717 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2298 0.3717 -2.0859 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6541 -0.1335 -0.3693 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9997 3.2775 -0.1631 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5411 -0.4261 0.3341 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2715 -1.5940 -0.0472 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6008 -2.9091 -0.3810 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5036 -0.3284 1.3445 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9460 -1.6455 0.7617 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2521 -1.6782 -0.0823 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4240 0.5685 0.0602 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9641 2.2745 1.2434 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2236 1.8333 0.5011 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5182 -1.9963 0.4351 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1958 2.9723 0.3084 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5729 0.2249 -0.7909 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6346 -1.8269 -0.5896 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2694 -0.4565 -0.4749 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2483 0.3896 -1.5689 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8554 -0.0832 0.7213 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8332 1.6515 -1.4634 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4402 1.1788 0.8269 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4290 2.0462 -0.2655 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8911 -0.4240 2.3658 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9190 -2.4642 1.4915 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2250 -1.2335 -0.9974 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6450 3.2567 0.8788 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1862 2.3705 2.3119 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1288 2.6641 -0.1712 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7458 3.7522 -0.3147 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4584 3.4096 1.2776 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2094 -1.9617 -1.5923 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3271 -2.8574 -1.0950 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1395 -3.8082 -0.5175 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9701 0.1523 -2.6911 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7867 0.0939 -2.5063 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8785 -0.7463 1.5808 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8211 2.3229 -2.3177 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9022 1.4738 1.7652 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3629 3.3829 0.7330 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 14 1 0 0 0 0
2 12 2 0 0 0 0
3 16 2 0 0 0 0
4 18 1 0 0 0 0
4 37 1 0 0 0 0
5 18 2 0 0 0 0
6 25 1 0 0 0 0
6 42 1 0 0 0 0
7 10 1 0 0 0 0
7 12 1 0 0 0 0
7 13 1 0 0 0 0
8 11 1 0 0 0 0
8 16 1 0 0 0 0
8 28 1 0 0 0 0
9 19 1 0 0 0 0
9 35 1 0 0 0 0
9 36 1 0 0 0 0
10 11 1 0 0 0 0
10 26 1 0 0 0 0
11 12 1 0 0 0 0
11 27 1 0 0 0 0
13 15 2 0 0 0 0
13 18 1 0 0 0 0
14 15 1 0 0 0 0
14 29 1 0 0 0 0
14 30 1 0 0 0 0
15 17 1 0 0 0 0
16 19 1 0 0 0 0
17 31 1 0 0 0 0
17 32 1 0 0 0 0
17 33 1 0 0 0 0
19 20 1 0 0 0 0
19 34 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 38 1 0 0 0 0
22 24 2 0 0 0 0
22 39 1 0 0 0 0
23 25 2 0 0 0 0
23 40 1 0 0 0 0
24 25 1 0 0 0 0
24 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(6R,7R)-7-[[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
4.2 InChl
InChI=1S/C16H17N3O5S/c1-7-6-25-15-11(14(22)19(15)12(7)16(23)24)18-13(21)10(17)8-2-4-9(20)5-3-8/h2-5,10-11,15,20H,6,17H2,1H3,(H,18,21)(H,23,24)/t10-,11-,15-/m1/s1
4.3 InChlKey
BOEGTKLJZSQCCD-UEKVPHQBSA-N
4.4 Canonical SMILES
CC1=C(N2C(C(C2=O)NC(=O)C(C3=CC=C(C=C3)O)N)SC1)C(=O)O
4.5 lsomeric SMILES
CC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)[C@@H](C3=CC=C(C=C3)O)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
