3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 45 0 1 0 0 0 0 0999 V2000
-3.8056 0.2217 0.2911 S 0 0 0 0 0 0 0 0 0 0 0 0
-4.8944 0.9382 -0.3440 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9614 -0.3171 1.6296 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8133 -2.8928 0.5402 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6927 1.5779 0.0249 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4026 -0.0222 -1.6166 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9029 1.0269 -0.7413 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0188 0.8012 1.5458 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7675 -0.9765 -0.4494 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2750 1.2606 0.2424 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1916 -1.0412 -0.8125 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1738 0.1843 0.1864 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1581 -2.5162 -0.3952 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6838 -2.2673 -0.0211 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1801 2.1127 1.5087 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3228 2.1688 -0.9961 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0528 0.5424 -0.5891 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8966 2.0438 -0.6069 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4501 -0.5682 0.1152 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3811 0.4859 0.4188 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6086 0.0892 -0.6471 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9854 -1.1505 1.4332 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8356 -1.7015 -0.7170 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3654 -0.8349 -1.8722 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8616 -0.1310 1.1904 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2872 -3.2315 -1.2120 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7936 -2.7958 0.4482 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0530 2.7681 1.6049 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1399 1.4938 2.4115 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2853 2.7435 1.4987 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1882 2.8400 -0.9593 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4327 2.8023 -1.0690 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4019 1.5884 -1.9215 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2969 2.8774 -0.0195 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6552 2.4267 -1.6045 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4220 -0.6235 -0.8232 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0176 0.9378 -0.0867 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2867 0.4695 -1.6231 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7557 -1.9081 1.2499 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1838 -1.6222 2.0134 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4278 -0.3692 2.0623 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9707 -2.1401 -0.2058 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5631 -2.5002 -0.8991 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4869 -1.3428 -1.6920 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
1 3 2 0 0 0 0
1 10 1 0 0 0 0
1 11 1 0 0 0 0
4 14 2 0 0 0 0
5 17 1 0 0 0 0
5 18 1 0 0 0 0
6 17 2 0 0 0 0
7 18 1 0 0 0 0
7 20 1 0 0 0 0
8 20 2 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
9 14 1 0 0 0 0
10 12 1 0 0 0 0
10 15 1 0 0 0 0
10 16 1 0 0 0 0
11 13 1 0 0 0 0
11 24 1 0 0 0 0
12 17 1 0 0 0 0
12 25 1 0 0 0 0
13 14 1 0 0 0 0
13 26 1 0 0 0 0
13 27 1 0 0 0 0
15 28 1 0 0 0 0
15 29 1 0 0 0 0
15 30 1 0 0 0 0
16 31 1 0 0 0 0
16 32 1 0 0 0 0
16 33 1 0 0 0 0
18 34 1 0 0 0 0
18 35 1 0 0 0 0
19 20 1 0 0 0 0
19 21 1 0 0 0 0
19 22 1 0 0 0 0
19 23 1 0 0 0 0
21 36 1 0 0 0 0
21 37 1 0 0 0 0
21 38 1 0 0 0 0
22 39 1 0 0 0 0
22 40 1 0 0 0 0
22 41 1 0 0 0 0
23 42 1 0 0 0 0
23 43 1 0 0 0 0
23 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2,2-dimethylpropanoyloxymethyl (2S,5R)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
4.2 InChl
InChI=1S/C14H21NO7S/c1-13(2,3)12(18)22-7-21-11(17)10-14(4,5)23(19,20)9-6-8(16)15(9)10/h9-10H,6-7H2,1-5H3/t9-,10+/m1/s1
4.3 InChlKey
OHPVYKXTRACOSQ-ZJUUUORDSA-N
4.4 Canonical SMILES
CC1(C(N2C(S1(=O)=O)CC2=O)C(=O)OCOC(=O)C(C)(C)C)C
4.5 lsomeric SMILES
CC1([C@@H](N2[C@H](S1(=O)=O)CC2=O)C(=O)OCOC(=O)C(C)(C)C)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
