3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 57 0 1 0 0 0 0 0999 V2000
-1.0504 -0.6816 1.3976 S 0 0 0 0 0 0 0 0 0 0 0 0
3.2768 -0.5285 -0.6820 S 0 0 0 0 0 0 0 0 0 0 0 0
-5.1408 -4.2038 -1.2448 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.5618 3.5869 -0.3717 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4883 3.8579 0.4621 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0556 2.4814 -1.2740 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1504 0.5794 1.7671 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2237 1.6583 -0.9320 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3147 -2.9913 0.5141 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9506 -1.0294 -0.0620 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4957 1.8474 0.8105 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3837 0.9603 0.2694 N 0 0 0 0 0 0 0 0 0 0 0 0
5.8277 0.3367 -1.0671 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.1331 0.2872 -1.2094 N 0 0 0 0 0 0 0 0 0 0 0 0
5.4406 -1.7844 -0.0080 N 0 0 0 0 0 0 0 0 0 0 0 0
7.1922 0.2465 -0.8493 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2150 -2.4105 0.3705 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4182 -4.6052 0.7417 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2741 1.0744 1.7611 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5187 1.7500 1.1451 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5002 2.6388 0.3757 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8303 1.6570 0.5887 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4666 0.5422 1.0207 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7499 -0.6271 1.6923 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9498 0.2946 0.8853 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5295 2.6838 -0.1981 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6079 0.4612 0.6802 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3188 -0.3156 -0.3964 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0409 -0.6854 -0.5680 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0766 -1.7793 -0.5052 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6730 -2.5865 -1.4510 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3730 1.5622 -1.6975 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7963 -1.9586 0.1005 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7586 -0.8653 -0.2806 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1712 -3.6907 0.0747 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1279 2.2371 -1.8603 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0834 1.3605 2.8023 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0975 2.3346 1.8712 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1450 -1.5789 1.3228 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9305 -0.5899 2.7723 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0867 0.7574 -0.6825 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3165 -0.3161 1.7181 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5067 1.2368 0.9272 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9454 4.5737 -0.0290 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3737 -2.3243 -2.2313 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7471 1.0465 -1.1337 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9406 2.2365 -0.9517 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6249 1.3548 -2.4693 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1921 2.0957 -2.1934 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2031 3.3071 -1.6494 H 1 0 0 0 0 0 0 0 0 0 0 0
-8.1203 1.7877 -1.7559 H 1 0 0 0 0 0 0 0 0 0 0 0
-6.7599 2.1055 -2.8826 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.8311 -4.3433 1.5268 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4128 -5.5857 0.4809 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
1 24 1 0 0 0 0
2 25 1 0 0 0 0
2 29 1 0 0 0 0
3 31 1 0 0 0 0
3 35 1 0 0 0 0
4 21 2 0 0 0 0
5 26 1 0 0 0 0
5 44 1 0 0 0 0
6 26 2 0 0 0 0
7 27 2 0 0 0 0
8 14 1 0 0 0 0
8 36 1 0 0 0 0
9 33 2 0 0 0 0
10 34 2 0 0 0 0
11 19 1 0 0 0 0
11 21 1 0 0 0 0
11 22 1 0 0 0 0
12 20 1 0 0 0 0
12 27 1 0 0 0 0
12 41 1 0 0 0 0
13 16 1 0 0 0 0
13 29 1 0 0 0 0
13 32 1 0 0 0 0
14 28 2 0 0 0 0
15 29 2 0 0 0 0
15 33 1 0 0 0 0
16 34 1 0 0 0 0
16 46 1 0 0 0 0
17 30 1 0 0 0 0
17 35 2 0 0 0 0
18 35 1 0 0 0 0
18 53 1 0 0 0 0
18 54 1 0 0 0 0
19 20 1 0 0 0 0
19 37 1 0 0 0 0
20 21 1 0 0 0 0
20 38 1 0 0 0 0
22 23 2 0 0 0 0
22 26 1 0 0 0 0
23 24 1 0 0 0 0
23 25 1 0 0 0 0
24 39 1 0 0 0 0
24 40 1 0 0 0 0
25 42 1 0 0 0 0
25 43 1 0 0 0 0
27 28 1 0 0 0 0
28 30 1 0 0 0 0
30 31 2 0 0 0 0
31 45 1 0 0 0 0
32 47 1 0 0 0 0
32 48 1 0 0 0 0
32 49 1 0 0 0 0
33 34 1 0 0 0 0
36 50 1 0 0 0 0
36 51 1 0 0 0 0
36 52 1 0 0 0 0
M ISO 3 50 2 51 2 52 2
4. 国际命名与标识
4.1 IUPAC Name
(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(trideuteriomethoxyimino)acetyl]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/C18H18N8O7S3/c1-25-18(22-12(28)13(29)23-25)36-4-6-3-34-15-9(14(30)26(15)10(6)16(31)32)21-11(27)8(24-33-2)7-5-35-17(19)20-7/h5,9,15H,3-4H2,1-2H3,(H2,19,20)(H,21,27)(H,23,29)(H,31,32)/b24-8-/t9-,15-/m1/s1/i2D3
4.3 InChlKey
VAAUVRVFOQPIGI-SBUQEZGDSA-N
4.4 Canonical SMILES
CN1C(=NC(=O)C(=O)N1)SCC2=C(N3C(C(C3=O)NC(=O)C(=NOC)C4=CSC(=N4)N)SC2)C(=O)O
4.5 lsomeric SMILES
[2H]C([2H])([2H])O/N=C(/C1=CSC(=N1)N)\C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)CSC4=NC(=O)C(=O)NN4C)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
