3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 42 0 1 0 0 0 0 0999 V2000
1.6454 0.9919 2.2621 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.7062 -3.3531 -0.3650 S 0 0 0 0 0 0 0 0 0 0 0 0
5.0777 -1.7227 -0.0769 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4774 0.5333 -2.4110 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9852 -1.1899 -2.0340 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5993 1.4319 -2.0022 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3382 2.7038 0.2364 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4547 0.7092 -0.2819 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5069 1.3320 0.0732 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6814 1.3506 0.3630 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1209 -1.3644 0.4873 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.0386 -3.5032 0.9038 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9837 1.7354 0.6347 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7832 1.8906 -0.3289 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5940 0.9560 -1.2852 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4578 -0.1166 0.0398 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9091 -0.2905 1.2805 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3593 0.3557 2.5156 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9848 -1.3003 1.2955 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1638 -1.0440 -0.8382 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5579 1.1646 -0.8120 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7842 0.5740 -0.1656 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9930 -0.8764 -0.1094 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1053 -1.7689 -0.6302 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0785 -2.6761 0.4118 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3656 3.4772 0.8366 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6441 2.6105 0.6662 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6729 2.9097 -0.7176 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0057 1.1812 2.8297 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3104 -0.3720 3.3315 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6541 1.0534 1.0405 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7348 -2.1675 1.9134 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9460 -0.8812 1.6059 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1647 -1.6057 -1.1373 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8655 -3.1445 1.3695 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9671 -4.5122 0.8240 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4552 3.2318 1.8994 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1041 4.5343 0.7413 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3191 3.3038 0.3280 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 24 1 0 0 0 0
2 25 1 0 0 0 0
3 19 1 0 0 0 0
3 20 1 0 0 0 0
4 15 2 0 0 0 0
5 20 2 0 0 0 0
6 21 2 0 0 0 0
7 10 1 0 0 0 0
7 26 1 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 21 1 0 0 0 0
9 31 1 0 0 0 0
10 22 2 0 0 0 0
11 23 1 0 0 0 0
11 25 2 0 0 0 0
12 25 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 14 1 0 0 0 0
13 27 1 0 0 0 0
14 15 1 0 0 0 0
14 28 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 29 1 0 0 0 0
18 30 1 0 0 0 0
19 32 1 0 0 0 0
19 33 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 2 0 0 0 0
24 34 1 0 0 0 0
26 37 1 0 0 0 0
26 38 1 0 0 0 0
26 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2Z)-2-(2-amino-1,3-thiazol-4-yl)-N-[(4R,5R)-3,11-dioxo-10-oxa-6-thia-2-azatricyclo[6.3.0.02,5]undec-1(8)-en-4-yl]-2-methoxyiminoacetamide
4.2 InChl
InChI=1S/C14H13N5O5S2/c1-23-18-7(6-4-26-14(15)16-6)10(20)17-8-11(21)19-9-5(2-24-13(9)22)3-25-12(8)19/h4,8,12H,2-3H2,1H3,(H2,15,16)(H,17,20)/b18-7-/t8-,12-/m1/s1
4.3 InChlKey
MCSWUKXFFGUOQE-GHXIOONMSA-N
4.4 Canonical SMILES
CON=C(C1=CSC(=N1)N)C(=O)NC2C3N(C2=O)C4=C(COC4=O)CS3
4.5 lsomeric SMILES
CO/N=C(/C1=CSC(=N1)N)\C(=O)N[C@H]2[C@@H]3N(C2=O)C4=C(COC4=O)CS3
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
