3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 39 0 1 0 0 0 0 0999 V2000
3.1731 -2.5256 0.3000 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.0895 -0.4221 0.9948 S 0 0 0 0 0 0 0 0 0 0 0 0
4.8194 1.8222 0.3059 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5412 2.2393 -1.4978 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4369 2.2718 0.7865 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6231 0.2295 -0.3397 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4731 -2.1225 -0.3058 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3999 0.0463 -0.3185 N 0 0 0 0 0 0 0 0 0 0 0 0
5.6382 -1.1646 1.2636 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2487 1.1035 0.3512 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.6018 1.2587 0.1016 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4450 -1.2906 0.3545 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9954 -1.2331 -0.6587 C 0 0 1 0 0 0 0 0 0 0 0 0
5.3073 -0.6705 -0.0690 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5460 0.6838 0.0048 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0671 0.2986 -0.3795 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1615 -0.7035 -0.4803 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5369 -2.1830 -0.4323 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3269 -0.5014 -0.6341 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6482 1.7034 -0.2659 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7818 -0.1881 0.5146 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4995 2.3335 0.5312 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4240 0.1809 -0.1048 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7576 -1.1666 -0.0222 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0327 -1.4067 -1.7408 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1512 -0.6637 -0.7654 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8133 -2.7400 0.1717 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5100 -2.5960 -1.4467 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8402 -1.2372 1.8937 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3319 -0.5979 1.7498 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7674 -1.3173 -1.2182 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5423 0.4195 -1.1852 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2606 3.1788 -1.4685 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9497 2.2111 0.0762 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6088 2.3444 -0.1044 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1918 2.4443 1.5762 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0868 3.2197 0.2650 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 18 1 0 0 0 0
2 19 1 0 0 0 0
2 21 1 0 0 0 0
3 15 2 0 0 0 0
4 20 1 0 0 0 0
4 33 1 0 0 0 0
5 20 2 0 0 0 0
6 23 2 0 0 0 0
7 24 2 0 0 0 0
8 13 1 0 0 0 0
8 15 1 0 0 0 0
8 16 1 0 0 0 0
9 14 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 11 1 0 0 0 0
10 21 1 0 0 0 0
10 22 1 0 0 0 0
11 23 1 0 0 0 0
11 34 1 0 0 0 0
12 21 2 0 0 0 0
12 24 1 0 0 0 0
13 14 1 0 0 0 0
13 25 1 0 0 0 0
14 15 1 0 0 0 0
14 26 1 0 0 0 0
16 17 2 0 0 0 0
16 20 1 0 0 0 0
17 18 1 0 0 0 0
17 19 1 0 0 0 0
18 27 1 0 0 0 0
18 28 1 0 0 0 0
19 31 1 0 0 0 0
19 32 1 0 0 0 0
22 35 1 0 0 0 0
22 36 1 0 0 0 0
22 37 1 0 0 0 0
23 24 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(6R,7R)-7-amino-3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
4.2 InChl
InChI=1S/C12H13N5O5S2/c1-16-12(14-7(18)8(19)15-16)24-3-4-2-23-10-5(13)9(20)17(10)6(4)11(21)22/h5,10H,2-3,13H2,1H3,(H,15,19)(H,21,22)/t5-,10-/m1/s1
4.3 InChlKey
YTUNICCSPPTMJY-GPXNAGAYSA-N
4.4 Canonical SMILES
CN1C(=NC(=O)C(=O)N1)SCC2=C(N3C(C(C3=O)N)SC2)C(=O)O
4.5 lsomeric SMILES
CN1C(=NC(=O)C(=O)N1)SCC2=C(N3[C@@H]([C@@H](C3=O)N)SC2)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
