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
-0.9960 0.0778 1.8561 S 0 0 0 0 0 0 0 0 0 0 0 0
3.2245 -0.6910 -0.3066 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.8165 -3.7576 0.6173 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.5326 3.3968 -1.3548 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5587 3.8611 -0.8056 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0200 1.9213 -1.9258 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0548 1.5165 1.8939 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0814 -1.0354 -0.8282 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2871 -2.5013 1.6976 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8993 -1.4458 -0.0751 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4341 2.1881 0.3463 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3581 1.2565 0.2928 N 0 0 0 0 0 0 0 0 0 0 0 0
5.7657 -0.1098 -1.0868 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.5235 0.1116 -0.2466 N 0 0 0 0 0 0 0 0 0 0 0 0
5.4003 -1.6759 0.6977 N 0 0 0 0 0 0 0 0 0 0 0 0
7.1294 -0.3496 -1.0778 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.5899 -2.0291 -1.1424 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7737 -4.0656 -2.0238 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1755 1.8494 1.5475 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4393 2.2871 0.7750 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4474 2.7932 -0.3109 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8763 1.8864 0.1578 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5168 0.9920 0.9479 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8173 0.1795 2.0353 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9877 0.6647 0.8542 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5506 2.5251 -0.9823 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5676 0.9857 0.9089 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3385 -0.1186 0.2329 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9895 -0.8506 -0.2142 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7821 -1.4694 0.1057 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4217 -2.2551 1.1804 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2983 0.8133 -2.1046 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7574 -1.8326 0.8153 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7069 -1.1873 -0.1586 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0854 -3.2339 -0.9947 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3675 -0.6973 -1.3237 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9292 2.4959 2.3981 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9726 3.1179 1.2539 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1792 -0.8537 2.0309 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0523 0.6091 3.0154 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1105 0.7094 -0.5286 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3856 0.3938 1.8388 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5596 1.5376 0.5223 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0011 4.3286 -1.5459 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4810 -2.0305 2.2362 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6773 0.1318 -1.7825 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7561 1.6456 -1.6463 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6402 0.3041 -2.8161 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1221 1.2506 -2.6803 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0146 -0.3634 -0.5066 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2885 0.0843 -2.0857 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8084 -1.5880 -1.7790 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9168 -3.7955 -2.9913 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3853 -4.9895 -1.8655 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-[[(2E)-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-TYHRLYECSA-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
