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
-1.6342 0.1456 2.0771 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.6930 -1.2855 -1.9822 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4024 1.6549 -1.4674 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4487 -0.6174 -1.6415 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9587 -2.4142 -0.8042 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2204 -0.8935 -0.2262 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6997 -1.4599 0.8931 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2399 -1.9809 0.6815 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8597 -1.3888 1.1056 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9226 1.0252 1.0592 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7093 0.4635 -0.3630 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6017 -1.9947 0.4684 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1210 -1.4010 -0.8562 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2972 0.7150 1.6670 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6544 2.5304 1.1104 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9345 0.4073 -1.2186 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8895 -1.7198 0.2086 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1055 -1.0700 0.8598 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3650 0.3015 0.2718 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1947 0.4174 -0.8291 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7666 1.4071 0.8494 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4340 1.6806 -1.3704 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0058 2.6703 0.3082 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8396 2.8069 -0.8017 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5870 -2.1021 1.5039 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9438 1.0291 -0.9113 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5998 -3.0911 0.4670 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5430 -0.3516 1.6143 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3472 1.0185 2.7197 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0932 1.2588 1.1462 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6624 2.7811 0.7168 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3899 3.0839 0.5172 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7133 2.9141 2.1358 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7474 -0.8738 1.7231 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9431 -0.9739 1.9404 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2077 1.6395 -2.0273 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3124 -2.2758 -0.2918 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0739 -2.8347 1.2142 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6602 -0.4350 -1.3124 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1154 1.3113 1.7132 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0793 1.7872 -2.2375 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5421 3.5472 0.7505 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0247 3.7903 -1.2240 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 10 1 0 0 0 0
2 13 2 0 0 0 0
3 16 1 0 0 0 0
3 36 1 0 0 0 0
4 16 2 0 0 0 0
5 17 2 0 0 0 0
6 9 1 0 0 0 0
6 11 1 0 0 0 0
6 13 1 0 0 0 0
7 12 1 0 0 0 0
7 17 1 0 0 0 0
7 34 1 0 0 0 0
8 18 1 0 0 0 0
8 37 1 0 0 0 0
8 38 1 0 0 0 0
9 12 1 0 0 0 0
9 25 1 0 0 0 0
10 11 1 0 0 0 0
10 14 1 0 0 0 0
10 15 1 0 0 0 0
11 16 1 0 0 0 0
11 26 1 0 0 0 0
12 13 1 0 0 0 0
12 27 1 0 0 0 0
14 28 1 0 0 0 0
14 29 1 0 0 0 0
14 30 1 0 0 0 0
15 31 1 0 0 0 0
15 32 1 0 0 0 0
15 33 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
18 35 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
20 22 1 0 0 0 0
20 39 1 0 0 0 0
21 23 2 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 24 1 0 0 0 0
23 42 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-[[(2S)-2-amino-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
4.2 InChl
InChI=1S/C16H19N3O4S/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23)/t9-,10+,11-,14+/m0/s1
4.3 InChlKey
AVKUERGKIZMTKX-BBGACYKPSA-N
4.4 Canonical SMILES
CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=CC=C3)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=CC=C3)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
