3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 47 0 1 0 0 0 0 0999 V2000
-2.1860 0.5635 2.5815 S 0 0 0 0 0 0 0 0 0 0 0 0
6.4343 1.4245 -0.7979 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.3090 2.4334 -1.5842 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8225 0.7219 -2.4324 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1784 2.2038 -1.3388 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7698 -0.0693 2.0236 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8416 -2.3244 -0.1004 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7564 -5.6469 -0.8766 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2791 -3.9848 0.2865 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3388 0.9823 -0.0354 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8766 0.6856 -0.0117 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0302 -1.6420 -0.3949 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1562 1.7625 0.3761 N 0 0 0 0 0 0 0 0 0 0 0 0
5.6010 3.6330 0.4281 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5018 0.2948 0.9315 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3730 1.2525 0.4925 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3561 1.6955 -0.6279 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6823 0.8008 -0.1374 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7694 -0.2519 2.1755 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3843 0.1923 0.8496 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3274 1.3393 -1.3472 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8125 0.0854 0.8136 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8050 -0.0975 0.7880 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0149 -0.4278 0.0663 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4078 -0.5322 -0.3118 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1807 0.4760 -0.1264 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3313 0.1114 -0.7935 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2919 2.3552 0.0815 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9410 -3.6347 -0.6364 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6823 -4.4023 -0.3414 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3325 -0.7567 0.6686 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1633 2.0811 1.1826 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0830 0.7249 -1.0073 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4444 -0.0256 3.0084 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6114 -1.3364 2.1600 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3920 0.0655 1.6872 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4770 -0.7210 -0.2980 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8905 -0.7589 -1.2365 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2255 1.0494 -3.2647 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5799 -0.8286 -1.2661 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0692 -3.5741 -1.7226 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7862 -4.1554 -0.1738 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4907 4.0537 0.1808 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9542 4.2170 0.9479 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0538 -6.1706 -0.6989 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 27 1 0 0 0 0
2 28 1 0 0 0 0
3 17 2 0 0 0 0
4 21 1 0 0 0 0
4 39 1 0 0 0 0
5 21 2 0 0 0 0
6 22 2 0 0 0 0
7 12 1 0 0 0 0
7 29 1 0 0 0 0
8 30 1 0 0 0 0
8 45 1 0 0 0 0
9 30 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 22 1 0 0 0 0
11 33 1 0 0 0 0
12 24 2 0 0 0 0
13 26 1 0 0 0 0
13 28 2 0 0 0 0
14 28 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
15 16 1 0 0 0 0
15 31 1 0 0 0 0
16 17 1 0 0 0 0
16 32 1 0 0 0 0
18 20 2 0 0 0 0
18 21 1 0 0 0 0
19 20 1 0 0 0 0
19 34 1 0 0 0 0
19 35 1 0 0 0 0
20 23 1 0 0 0 0
22 24 1 0 0 0 0
23 25 2 0 0 0 0
23 36 1 0 0 0 0
24 26 1 0 0 0 0
25 37 1 0 0 0 0
25 38 1 0 0 0 0
26 27 2 0 0 0 0
27 40 1 0 0 0 0
29 30 1 0 0 0 0
29 41 1 0 0 0 0
29 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(6R,7S)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(carboxymethoxyimino)acetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
4.2 InChl
InChI=1S/C16H15N5O7S2/c1-2-6-4-29-14-10(13(25)21(14)11(6)15(26)27)19-12(24)9(20-28-3-8(22)23)7-5-30-16(17)18-7/h2,5,10,14H,1,3-4H2,(H2,17,18)(H,19,24)(H,22,23)(H,26,27)/b20-9-/t10-,14+/m0/s1
4.3 InChlKey
OKBVVJOGVLARMR-WVIRHPHLSA-N
4.4 Canonical SMILES
C=CC1=C(N2C(C(C2=O)NC(=O)C(=NOCC(=O)O)C3=CSC(=N3)N)SC1)C(=O)O
4.5 lsomeric SMILES
C=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
