3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 48 0 1 0 0 0 0 0999 V2000
-0.7039 1.2040 -1.6846 S 0 0 0 0 0 0 0 0 0 0 0 0
0.2703 0.0537 2.7132 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2655 0.3479 -0.9629 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8840 -0.2390 2.9077 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7534 -2.1602 1.6740 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2682 0.8060 1.8757 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9427 -1.7857 -1.3367 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7123 2.2881 -0.4629 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8788 -1.2891 -1.1965 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0922 0.6450 0.8816 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8254 1.1082 0.0491 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8913 0.9476 -0.8319 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6797 1.7515 0.0375 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6810 1.6726 0.7639 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0241 0.6577 1.7084 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2457 -0.0495 0.7055 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9586 0.0429 -0.4423 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4916 0.8380 -1.6596 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2879 -0.6316 -0.6823 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6510 -0.9555 1.7905 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9964 0.7364 0.6877 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0269 0.1718 -0.2519 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0133 -1.2719 -0.4890 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5339 -0.1152 -1.2047 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2032 -2.2694 0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4595 1.0297 -1.4850 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6644 -3.4734 -0.5822 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7236 -3.1259 -1.3879 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6906 3.0653 -1.1360 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2381 2.6733 0.2393 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9515 2.6071 1.2699 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0436 1.7826 -1.7155 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6998 0.2735 -2.5746 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7739 0.9780 -0.9585 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6177 -1.2139 0.1834 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1946 -1.3196 -1.5319 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1582 -0.8062 3.6597 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3805 -2.1532 0.6930 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5015 1.6922 -0.6170 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4647 0.6448 -1.6795 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1175 1.5738 -2.3688 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2736 -4.4697 -0.4343 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3903 -3.6841 -2.0286 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5564 4.1124 -0.8524 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5677 2.9763 -2.2199 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6963 2.7480 -0.8432 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 15 2 0 0 0 0
3 19 1 0 0 0 0
3 24 1 0 0 0 0
4 20 1 0 0 0 0
4 37 1 0 0 0 0
5 20 2 0 0 0 0
6 21 2 0 0 0 0
7 23 1 0 0 0 0
7 28 1 0 0 0 0
8 12 1 0 0 0 0
8 29 1 0 0 0 0
9 24 2 0 0 0 0
10 13 1 0 0 0 0
10 15 1 0 0 0 0
10 16 1 0 0 0 0
11 14 1 0 0 0 0
11 21 1 0 0 0 0
11 34 1 0 0 0 0
12 22 2 0 0 0 0
13 14 1 0 0 0 0
13 30 1 0 0 0 0
14 15 1 0 0 0 0
14 31 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 32 1 0 0 0 0
18 33 1 0 0 0 0
19 35 1 0 0 0 0
19 36 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 25 2 0 0 0 0
24 26 1 0 0 0 0
25 27 1 0 0 0 0
25 38 1 0 0 0 0
26 39 1 0 0 0 0
26 40 1 0 0 0 0
26 41 1 0 0 0 0
27 28 2 0 0 0 0
27 42 1 0 0 0 0
28 43 1 0 0 0 0
29 44 1 0 0 0 0
29 45 1 0 0 0 0
29 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(6R,7R)-3-(acetyloxymethyl)-7-[[(2Z)-2-(furan-2-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
4.2 InChl
InChI=1S/C17H17N3O8S/c1-8(21)28-6-9-7-29-16-12(15(23)20(16)13(9)17(24)25)18-14(22)11(19-26-2)10-4-3-5-27-10/h3-5,12,16H,6-7H2,1-2H3,(H,18,22)(H,24,25)/b19-11-/t12-,16-/m1/s1
4.3 InChlKey
YBHZVPYSEUQIII-DYJQDLSISA-N
4.4 Canonical SMILES
CC(=O)OCC1=C(N2C(C(C2=O)NC(=O)C(=NOC)C3=CC=CO3)SC1)C(=O)O
4.5 lsomeric SMILES
CC(=O)OCC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)/C(=N\OC)/C3=CC=CO3)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
