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
-0.7324 1.0326 2.2326 S 0 0 0 0 0 0 0 0 0 0 0 0
3.2959 -0.7458 0.3114 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.7694 -3.5773 -1.5035 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.8066 2.1402 -2.1529 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2854 2.8401 -2.3046 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7637 0.6038 -2.2823 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8026 1.5169 -1.2048 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3310 1.1527 1.4754 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6497 -1.1975 2.4655 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0038 -1.2353 0.2247 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4663 2.0233 -0.2162 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3116 1.1909 0.5787 N 0 0 0 0 0 0 0 0 0 0 0 0
5.7025 -0.6546 -0.9552 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.1432 -0.1814 1.0877 N 0 0 0 0 0 0 0 0 0 0 0 0
5.6218 -1.0374 1.4149 N 0 0 0 0 0 0 0 0 0 0 0 0
7.0735 -0.8465 -0.9845 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.5613 -2.7412 0.1615 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.5578 -5.0737 -0.2251 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0608 2.3698 1.0620 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4214 2.3249 0.3326 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5781 2.1827 -0.9667 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8364 1.6740 -0.3728 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6108 1.3380 0.6863 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0787 1.2227 2.1130 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0840 1.0180 0.6037 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3501 1.6139 -1.7495 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4067 0.9130 -0.2208 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1732 -0.3026 0.2323 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0682 -0.8235 0.2621 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8446 -1.6414 -0.2682 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8340 -1.8959 -1.1716 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0755 -0.4143 -2.2419 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9915 -1.1012 1.4341 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7943 -1.0663 0.1611 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0819 -3.8160 -0.4241 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4027 1.1946 2.4049 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7752 3.3702 1.4082 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9664 3.2750 0.3836 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5076 0.3463 2.6097 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3798 2.1079 2.6839 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1333 0.5744 1.3680 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5946 1.3126 1.5276 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5600 1.5847 -0.2034 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6198 2.8459 -3.2268 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1463 -1.2087 -1.6441 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5153 -0.8095 -1.8967 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5262 0.5317 -2.2291 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3863 -1.2266 -2.4942 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8069 -0.3450 -3.0552 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3233 0.8267 1.9413 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1620 0.5983 3.2905 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5548 2.2328 2.7116 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3320 -5.2588 0.4041 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1582 -5.8775 -0.6983 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
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-methoxyiminoacetyl]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
4.3 InChlKey
VAAUVRVFOQPIGI-SPQHTLEESA-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
CN1C(=NC(=O)C(=O)N1)SCC2=C(N3[C@@H]([C@@H](C3=O)NC(=O)/C(=N\OC)/C4=CSC(=N4)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
