3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 45 0 1 0 0 0 0 0999 V2000
0.4109 -1.2939 0.9573 S 0 0 0 0 0 0 0 0 0 0 0 0
2.3503 2.5613 -0.7717 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1468 2.0647 1.5674 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0766 -0.0757 -2.0592 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4210 0.4950 -0.2994 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2828 0.4886 0.3508 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6154 1.4166 -0.0490 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.0539 2.4345 -0.3384 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2409 0.2660 1.3367 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5787 1.5477 0.7852 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8910 1.7236 -0.0310 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2549 -0.4146 0.0629 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9320 -2.2813 1.1616 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1599 -1.7062 0.4590 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8998 1.6910 0.4212 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9848 1.4828 -0.6266 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2324 -2.7482 0.2495 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3832 0.0571 -0.7537 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4498 0.0663 -0.5540 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0102 -0.3810 0.7753 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3741 -0.7628 -1.6103 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8295 -2.1933 -1.5798 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4656 -1.8111 0.8030 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3844 -2.6271 -0.2565 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6009 0.3610 2.3680 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4669 2.3360 1.5403 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5220 1.0983 -1.0107 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7075 -3.2750 0.7595 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1435 -2.3931 2.2306 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5769 1.7258 -1.6147 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1425 -2.3431 -0.2014 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8640 -3.5433 -0.4071 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5160 -3.1929 1.2092 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8716 0.2376 1.0502 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2555 -0.2741 1.5616 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9638 -0.4053 -2.5512 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4112 2.3130 0.6073 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8357 2.2860 -0.9747 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9819 -2.8387 -1.8364 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5969 -2.3359 -2.3491 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8783 -2.1896 1.7337 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7325 -3.6520 -0.1668 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8046 0.2282 -2.6423 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 13 1 0 0 0 0
2 11 2 0 0 0 0
3 15 2 0 0 0 0
4 18 1 0 0 0 0
4 43 1 0 0 0 0
5 18 2 0 0 0 0
6 9 1 0 0 0 0
6 11 1 0 0 0 0
6 12 1 0 0 0 0
7 10 1 0 0 0 0
7 15 1 0 0 0 0
7 27 1 0 0 0 0
8 16 1 0 0 0 0
8 37 1 0 0 0 0
8 38 1 0 0 0 0
9 10 1 0 0 0 0
9 25 1 0 0 0 0
10 11 1 0 0 0 0
10 26 1 0 0 0 0
12 14 2 0 0 0 0
12 18 1 0 0 0 0
13 14 1 0 0 0 0
13 28 1 0 0 0 0
13 29 1 0 0 0 0
14 17 1 0 0 0 0
15 16 1 0 0 0 0
16 19 1 0 0 0 0
16 30 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 21 2 0 0 0 0
20 23 1 0 0 0 0
20 34 1 0 0 0 0
20 35 1 0 0 0 0
21 22 1 0 0 0 0
21 36 1 0 0 0 0
22 24 1 0 0 0 0
22 39 1 0 0 0 0
22 40 1 0 0 0 0
23 24 2 0 0 0 0
23 41 1 0 0 0 0
24 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(6R,7R)-7-[[(2R)-2-amino-2-cyclohexa-1,4-dien-1-ylacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
4.2 InChl
InChI=1S/C16H19N3O4S/c1-8-7-24-15-11(14(21)19(15)12(8)16(22)23)18-13(20)10(17)9-5-3-2-4-6-9/h2-3,6,10-11,15H,4-5,7,17H2,1H3,(H,18,20)(H,22,23)/t10-,11-,15-/m1/s1
4.3 InChlKey
RDLPVSKMFDYCOR-UEKVPHQBSA-N
4.4 Canonical SMILES
CC1=C(N2C(C(C2=O)NC(=O)C(C3=CCC=CC3)N)SC1)C(=O)O
4.5 lsomeric SMILES
CC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)[C@@H](C3=CCC=CC3)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
