3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 62 0 1 0 0 0 0 0999 V2000
0.5546 -1.6263 -2.0414 S 0 0 0 0 0 0 0 0 0 0 0 0
-6.6848 -1.7397 -0.9073 S 0 0 0 0 0 0 0 0 0 0 0 0
0.5830 -1.4204 2.4788 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5076 -3.9482 -0.3907 O 0 5 0 0 0 0 0 0 0 0 0 0
4.5266 -2.9720 1.4101 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5820 -1.2153 2.2016 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8993 1.5616 1.0023 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6598 4.0306 0.6169 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4868 2.1753 1.9002 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4627 -2.1126 0.4153 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5940 -1.4477 0.0848 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5669 0.7342 -0.9121 N 0 3 0 0 0 0 0 0 0 0 0 0
-3.1523 1.3194 0.4223 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.5738 0.5811 -0.6596 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.7038 0.5898 -1.6858 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5797 -2.6980 -0.5747 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5708 -2.4341 0.4250 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8550 -1.7910 0.2699 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5316 -1.8941 1.3677 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1189 -1.2212 -1.1100 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2157 -1.1269 -2.1083 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5122 -0.6783 -1.3202 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7131 -3.0254 0.4456 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4890 -0.9463 1.0148 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4501 0.0551 0.4281 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2992 1.6697 -1.8257 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8819 1.0177 0.3535 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7358 -0.3639 -0.1392 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3431 3.0099 -1.4691 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9415 2.3411 0.7664 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6684 3.3446 -0.1582 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3412 2.7099 0.3826 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1375 -1.6652 -0.1715 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1815 2.4133 -1.1056 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2753 3.8881 0.6426 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6480 -0.0350 -1.1005 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0109 2.9202 1.0515 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7836 -3.7550 -0.7702 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0269 -3.3578 0.8027 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0859 -1.0513 1.0431 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6652 -1.1067 -0.8711 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5159 -0.6782 -3.0504 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8151 -0.7378 -2.3738 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2754 -1.2332 -0.7638 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0556 1.3485 -2.8310 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0966 0.1947 1.0237 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1282 3.7828 -2.1991 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1985 2.5889 1.7906 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7086 4.3872 0.1430 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6415 -2.5597 0.1782 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6138 1.4882 -1.2581 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6422 3.2199 -1.6143 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1408 2.2892 -1.6196 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8415 4.8276 0.2826 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2484 3.7732 0.1527 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4692 4.0010 1.7158 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7225 1.5955 -1.8192 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5152 0.0757 -2.0127 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5288 4.1427 1.0583 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 21 1 0 0 0 0
2 33 1 0 0 0 0
2 36 1 0 0 0 0
3 19 2 0 0 0 0
4 23 1 0 0 0 0
5 23 2 0 0 0 0
6 24 2 0 0 0 0
7 13 1 0 0 0 0
7 32 1 0 0 0 0
8 37 1 0 0 0 0
8 59 1 0 0 0 0
9 37 2 0 0 0 0
10 16 1 0 0 0 0
10 18 1 0 0 0 0
10 19 1 0 0 0 0
11 17 1 0 0 0 0
11 24 1 0 0 0 0
11 41 1 0 0 0 0
12 22 1 0 0 0 0
12 26 2 0 0 0 0
12 27 1 0 0 0 0
13 25 2 0 0 0 0
14 28 1 0 0 0 0
14 36 2 0 0 0 0
15 36 1 0 0 0 0
15 57 1 0 0 0 0
15 58 1 0 0 0 0
16 17 1 0 0 0 0
16 38 1 0 0 0 0
17 19 1 0 0 0 0
17 39 1 0 0 0 0
18 20 1 0 0 0 0
18 23 1 0 0 0 0
18 40 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
21 42 1 0 0 0 0
22 43 1 0 0 0 0
22 44 1 0 0 0 0
24 25 1 0 0 0 0
25 28 1 0 0 0 0
26 29 1 0 0 0 0
26 45 1 0 0 0 0
27 30 2 0 0 0 0
27 46 1 0 0 0 0
28 33 2 0 0 0 0
29 31 2 0 0 0 0
29 47 1 0 0 0 0
30 31 1 0 0 0 0
30 48 1 0 0 0 0
31 49 1 0 0 0 0
32 34 1 0 0 0 0
32 35 1 0 0 0 0
32 37 1 0 0 0 0
33 50 1 0 0 0 0
34 51 1 0 0 0 0
34 52 1 0 0 0 0
34 53 1 0 0 0 0
35 54 1 0 0 0 0
35 55 1 0 0 0 0
35 56 1 0 0 0 0
M CHG 2 4 -1 12 1
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-(2-carboxypropan-2-yloxyimino)acetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate
4.2 InChl
InChI=1S/C22H22N6O7S2/c1-22(2,20(33)34)35-26-13(12-10-37-21(23)24-12)16(29)25-14-17(30)28-15(19(31)32)11(9-36-18(14)28)8-27-6-4-3-5-7-27/h3-7,9-10,14-15,18H,8H2,1-2H3,(H4-,23,24,25,29,31,32,33,34)/b26-13-/t14-,15?,18-/m1/s1
4.3 InChlKey
LRKHKETXQNDOKF-YTAHGSIGSA-N
4.4 Canonical SMILES
CC(C)(C(=O)O)ON=C(C1=CSC(=N1)N)C(=O)NC2C3N(C2=O)C(C(=CS3)C[N+]4=CC=CC=C4)C(=O)[O-]
4.5 lsomeric SMILES
CC(C)(C(=O)O)O/N=C(/C1=CSC(=N1)N)\C(=O)N[C@H]2[C@@H]3N(C2=O)C(C(=CS3)C[N+]4=CC=CC=C4)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
