3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 37 0 1 0 0 0 0 0999 V2000
2.2106 -0.5497 1.1083 S 0 0 0 0 0 0 0 0 0 0 0 0
3.0070 -1.7139 0.7652 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1704 -0.0808 2.4804 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2575 2.9919 -0.4002 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9908 -1.5521 -1.9213 O 0 5 0 0 0 0 0 0 0 0 0 0
0.0127 -1.0589 -2.9598 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4294 0.9716 -0.7191 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8668 -0.2140 0.9706 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3493 0.7827 0.1924 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5817 0.3879 -0.0651 N 0 3 0 0 0 0 0 0 0 0 0 0
0.4833 -0.8188 0.5017 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6842 0.7925 0.0183 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4676 -0.1024 -0.8646 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5391 2.2538 0.4707 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2023 2.2438 -0.2927 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5091 -0.1538 1.4748 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1651 -2.3172 0.4389 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8645 -0.9929 -2.0295 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7854 -1.2131 1.1937 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9117 -0.8172 0.5134 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4805 1.1605 -0.8762 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5375 0.5661 -0.6266 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4881 0.3497 -1.1224 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2761 2.9439 0.0514 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4376 2.4251 1.5446 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2765 0.9013 1.6568 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5026 -0.6479 2.4543 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0741 -2.7412 1.4459 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7631 -2.5190 -0.1045 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9469 -2.8995 -0.0574 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5630 -2.0796 1.8000 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8729 -1.2970 0.4159 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3544 1.4440 -0.2827 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9864 2.0677 -1.2364 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7986 0.5650 -1.7368 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 11 1 0 0 0 0
1 12 1 0 0 0 0
4 15 2 0 0 0 0
5 18 1 0 0 0 0
6 18 2 0 0 0 0
7 12 1 0 0 0 0
7 13 1 0 0 0 0
7 15 1 0 0 0 0
8 9 1 0 0 0 0
8 16 1 0 0 0 0
8 19 1 0 0 0 0
9 10 2 0 0 0 0
10 20 1 0 0 0 0
10 21 1 0 0 0 0
11 13 1 0 0 0 0
11 16 1 0 0 0 0
11 17 1 0 0 0 0
12 14 1 0 0 0 0
12 22 1 0 0 0 0
13 18 1 0 0 0 0
13 23 1 0 0 0 0
14 15 1 0 0 0 0
14 24 1 0 0 0 0
14 25 1 0 0 0 0
16 26 1 0 0 0 0
16 27 1 0 0 0 0
17 28 1 0 0 0 0
17 29 1 0 0 0 0
17 30 1 0 0 0 0
19 20 2 0 0 0 0
19 31 1 0 0 0 0
20 32 1 0 0 0 0
21 33 1 0 0 0 0
21 34 1 0 0 0 0
21 35 1 0 0 0 0
M CHG 2 5 -1 10 1
4. 国际命名与标识
4.1 IUPAC Name
(2S,3S,5R)-3-methyl-3-[(3-methyltriazol-3-ium-1-yl)methyl]-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
4.2 InChl
InChI=1S/C11H14N4O5S/c1-11(6-14-4-3-13(2)12-14)9(10(17)18)15-7(16)5-8(15)21(11,19)20/h3-4,8-9H,5-6H2,1-2H3/t8-,9+,11+/m1/s1
4.3 InChlKey
HFZITXBUTWITPT-YWVKMMECSA-N
4.4 Canonical SMILES
CC1(C(N2C(S1(=O)=O)CC2=O)C(=O)[O-])CN3C=C[N+](=N3)C
4.5 lsomeric SMILES
C[C@@]1([C@@H](N2[C@H](S1(=O)=O)CC2=O)C(=O)[O-])CN3C=C[N+](=N3)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
