3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 51 0 1 0 0 0 0 0999 V2000
-0.8918 0.1377 1.6212 S 0 0 0 0 0 0 0 0 0 0 0 0
2.8427 3.1157 -0.8865 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.3169 -1.8084 -1.8350 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6758 -3.7173 0.6857 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1318 1.4971 -1.7955 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8665 0.6165 -0.5932 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3114 4.1914 -1.7402 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6014 2.4279 -1.1822 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9807 -0.5679 0.1422 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3487 -2.0095 -0.5017 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7585 -3.7057 -1.1291 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1310 1.9941 -0.6672 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1113 -1.1164 1.1672 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6717 -2.1488 0.1059 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8196 -1.5586 -0.7618 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6518 0.6056 0.2703 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1577 1.3214 2.1931 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3368 1.4981 1.2390 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7332 -2.8204 -0.1542 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0862 2.7833 1.4969 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0088 -2.4654 -0.9102 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.6914 0.8920 -0.7293 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8147 -1.4301 -0.1534 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0919 -0.2171 -0.7580 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2550 -1.7217 1.1253 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8343 0.7361 -0.0607 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9972 -0.7688 1.8225 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 0.4601 1.2297 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7202 3.7793 0.7594 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6638 -1.5521 2.0081 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8815 -3.1854 0.3980 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1915 -1.2815 -1.1948 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5274 1.0021 3.1736 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6425 2.2787 2.3255 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9680 2.9012 0.8611 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4331 3.6440 1.3192 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4292 2.8155 2.5365 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7304 -2.0773 -1.8982 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1955 -4.3503 -1.6837 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5871 -3.5066 -1.6892 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7482 -0.0104 -1.7680 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0440 -2.6742 1.6019 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7923 1.7073 -2.4896 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3502 -0.9836 2.8268 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8650 1.1957 1.7830 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0209 2.4069 -0.3570 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6869 4.1955 1.0488 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4091 2.9896 1.4451 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9671 4.5705 0.7466 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 17 1 0 0 0 0
2 7 2 0 0 0 0
2 8 2 0 0 0 0
2 12 1 0 0 0 0
2 29 1 0 0 0 0
3 15 2 0 0 0 0
4 19 2 0 0 0 0
5 22 1 0 0 0 0
5 43 1 0 0 0 0
6 22 2 0 0 0 0
9 13 1 0 0 0 0
9 15 1 0 0 0 0
9 16 1 0 0 0 0
10 14 1 0 0 0 0
10 19 1 0 0 0 0
10 32 1 0 0 0 0
11 21 1 0 0 0 0
11 39 1 0 0 0 0
11 40 1 0 0 0 0
12 26 1 0 0 0 0
12 46 1 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 18 2 0 0 0 0
16 22 1 0 0 0 0
17 18 1 0 0 0 0
17 33 1 0 0 0 0
17 34 1 0 0 0 0
18 20 1 0 0 0 0
19 21 1 0 0 0 0
20 35 1 0 0 0 0
20 36 1 0 0 0 0
20 37 1 0 0 0 0
21 23 1 0 0 0 0
21 38 1 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
24 26 1 0 0 0 0
24 41 1 0 0 0 0
25 27 2 0 0 0 0
25 42 1 0 0 0 0
26 28 2 0 0 0 0
27 28 1 0 0 0 0
27 44 1 0 0 0 0
28 45 1 0 0 0 0
29 47 1 0 0 0 0
29 48 1 0 0 0 0
29 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(6R,7R)-7-[[(2R)-2-amino-2-[3-(methanesulfonamido)phenyl]acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
4.2 InChl
InChI=1S/C17H20N4O6S2/c1-8-7-28-16-12(15(23)21(16)13(8)17(24)25)19-14(22)11(18)9-4-3-5-10(6-9)20-29(2,26)27/h3-6,11-12,16,20H,7,18H2,1-2H3,(H,19,22)(H,24,25)/t11-,12-,16-/m1/s1
4.3 InChlKey
OFKRKCHCYWQZLY-XHBSWPGZSA-N
4.4 Canonical SMILES
CC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)[C@@H](C3=CC(=CC=C3)NS(=O)(=O)C)N)SC1)C(=O)O
4.5 lsomeric SMILES
-
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
