3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 46 0 1 0 0 0 0 0999 V2000
1.2511 -2.0695 -1.8680 S 0 0 0 0 0 0 0 0 0 0 0 0
-6.2285 -0.5809 -1.0039 S 0 0 0 0 0 0 0 0 0 0 0 0
1.6314 0.0196 2.2677 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7056 -0.6651 1.8766 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8393 0.9745 0.2880 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5674 0.1225 2.1154 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0374 2.2241 -0.0990 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7433 5.2190 -0.9233 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3410 3.4538 0.3863 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3366 -1.2562 0.4144 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7044 -0.9067 0.1904 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3152 1.7735 -0.4586 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1519 -1.2939 0.3605 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.9424 -2.8375 0.3748 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4583 -2.2975 -0.0872 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3683 -1.6793 0.8156 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5171 -0.7994 1.3861 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5682 -0.9972 -0.0954 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0299 -2.2856 -2.2147 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9555 -1.4925 -1.2949 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3318 -1.3178 -1.8908 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4374 -0.1017 0.6822 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5558 -0.0888 0.9133 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5759 0.6080 0.0521 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8828 -0.0582 -0.1951 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8876 0.4876 -0.9661 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3600 -1.6671 0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8345 3.4960 -0.6951 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5288 4.0163 -0.3328 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7706 -3.3031 0.2187 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0304 -2.3873 1.5519 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1802 -1.9682 -3.2521 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2785 -3.3506 -2.1513 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8431 -0.9626 -0.8159 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7356 -2.2901 -2.1933 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0510 -0.8805 -1.1930 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2821 -0.6727 -2.7740 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2850 -0.0991 2.4301 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9092 1.4300 -1.4953 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8961 3.4006 -1.7845 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5884 4.1981 -0.3231 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8789 -3.0880 0.0752 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4636 -3.5071 0.9681 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6277 5.5821 -0.7036 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 19 1 0 0 0 0
2 26 1 0 0 0 0
2 27 1 0 0 0 0
3 17 2 0 0 0 0
4 22 1 0 0 0 0
4 38 1 0 0 0 0
5 22 2 0 0 0 0
6 23 2 0 0 0 0
7 12 1 0 0 0 0
7 28 1 0 0 0 0
8 29 1 0 0 0 0
8 44 1 0 0 0 0
9 29 2 0 0 0 0
10 15 1 0 0 0 0
10 17 1 0 0 0 0
10 18 1 0 0 0 0
11 16 1 0 0 0 0
11 23 1 0 0 0 0
11 34 1 0 0 0 0
12 24 2 0 0 0 0
13 25 1 0 0 0 0
13 27 2 0 0 0 0
14 27 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
15 16 1 0 0 0 0
15 30 1 0 0 0 0
16 17 1 0 0 0 0
16 31 1 0 0 0 0
18 20 2 0 0 0 0
18 22 1 0 0 0 0
19 20 1 0 0 0 0
19 32 1 0 0 0 0
19 33 1 0 0 0 0
20 21 1 0 0 0 0
21 35 1 0 0 0 0
21 36 1 0 0 0 0
21 37 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 2 0 0 0 0
26 39 1 0 0 0 0
28 29 1 0 0 0 0
28 40 1 0 0 0 0
28 41 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-(carboxymethoxyimino)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
4.2 InChl
InChI=1S/C15H15N5O7S2/c1-5-3-28-13-9(12(24)20(13)10(5)14(25)26)18-11(23)8(19-27-2-7(21)22)6-4-29-15(16)17-6/h4,9,13H,2-3H2,1H3,(H2,16,17)(H,18,23)(H,21,22)(H,25,26)/b19-8-/t9-,13-/m1/s1
4.3 InChlKey
ZDMZWMRTKADQNC-HBWVYFAYSA-N
4.4 Canonical SMILES
CC1=C(N2C(C(C2=O)NC(=O)C(=NOCC(=O)O)C3=CSC(=N3)N)SC1)C(=O)O
4.5 lsomeric SMILES
CC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)/C(=N\OCC(=O)O)/C3=CSC(=N3)N)SC1)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
