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
1.2677 -2.0984 -1.6772 S 0 0 0 0 0 0 0 0 0 0 0 0
-5.7972 -2.3528 0.1605 S 0 0 0 0 0 0 0 0 0 0 0 0
1.5340 0.2225 2.3431 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6350 -0.1624 1.8941 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5751 1.4208 0.2448 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6561 -0.0409 2.3015 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4479 1.9893 -0.0332 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0579 5.1208 -1.0733 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7858 3.5080 0.2959 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3244 -1.0514 0.5215 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7414 -1.0612 0.3955 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6759 1.3767 -0.3190 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.0331 -0.0475 -0.7249 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.1849 -0.7317 -1.4264 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5565 -2.2103 0.1024 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4316 -1.6758 1.0149 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4887 -0.6447 1.5023 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5056 -0.6827 -0.0415 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0496 -2.1351 -2.0780 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9048 -1.1940 -1.2315 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2928 0.3269 0.6870 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6577 -0.3095 1.1110 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1772 -0.9029 -1.8655 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7822 0.2174 0.2574 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3164 -0.8066 -1.1910 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0157 -0.5511 0.0620 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2465 -1.7880 0.6268 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0226 -0.9126 -0.7449 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4154 3.2427 -0.6980 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1106 3.9346 -0.4165 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9924 -3.1569 0.4435 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1399 -2.3871 1.7968 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9058 -1.1843 -0.6009 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1225 -1.8725 -3.1392 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4137 -3.1625 -1.9633 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1807 -0.7462 -2.9403 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2353 -0.5753 -1.7212 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4069 -0.9879 -0.1266 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1635 0.4782 2.4161 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6101 -2.3784 1.2708 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5027 3.0834 -1.7782 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2330 3.8723 -0.3306 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9245 -1.4262 -1.4155 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3586 0.1046 -1.9741 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7851 5.5940 -0.9072 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,7R)-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-/m1/s1
4.3 InChlKey
OKBVVJOGVLARMR-QSWIMTSFSA-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
