3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 56 0 1 0 0 0 0 0999 V2000
1.7335 -0.2496 1.5496 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.9511 0.2877 0.6294 S 0 0 0 0 0 0 0 0 0 0 0 0
-5.7569 1.8437 -1.8938 S 0 0 0 0 0 0 0 0 0 0 0 0
1.6141 -3.3139 -1.9445 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1826 -4.0695 -0.6480 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6942 -1.3935 0.4365 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0515 -2.1123 -1.4508 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8641 0.2507 -1.4414 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6969 3.3510 -2.5117 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6354 1.0854 -2.4085 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1188 1.3584 -1.9861 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9304 -2.3060 0.0748 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6671 -1.1293 -0.6640 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.5576 1.2090 0.7400 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.2091 -0.4950 2.0352 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.7360 0.9695 1.3322 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.5167 -0.0740 2.1228 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9405 -1.9782 1.0644 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9794 -2.2608 -0.0429 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7700 -2.7831 -0.8697 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3999 -2.1053 0.2589 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8646 -1.3169 1.2572 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0439 -0.5146 2.1861 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3258 -1.1100 1.5764 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9861 -0.7884 -0.3656 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3095 -2.7295 -0.7134 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4824 0.4131 -1.1576 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2892 1.7025 -0.3946 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6340 0.3123 1.1739 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1043 2.4251 -0.5348 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2955 2.1703 0.4507 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4224 2.2919 -0.2010 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9256 3.6154 0.1699 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1167 3.3607 1.1554 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9317 4.0832 1.0150 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9722 -2.6926 1.8955 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6728 -3.0721 0.2115 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1067 -1.0201 3.1561 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3733 0.4828 2.3587 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1695 -0.5513 -1.3373 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4610 -0.9373 2.6503 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9046 -2.0075 1.3305 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9669 0.4743 -2.1234 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7739 -4.5278 -1.2825 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9530 -0.5179 -2.0308 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3124 2.0708 -1.1893 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2225 1.6209 0.5891 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1368 3.0720 0.0830 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4130 2.7063 -0.1411 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0026 4.1775 0.0613 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8985 3.7237 1.8162 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7922 5.0095 1.5647 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8005 3.7608 -2.5445 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 23 1 0 0 0 0
2 24 1 0 0 0 0
2 29 1 0 0 0 0
3 9 1 0 0 0 0
3 10 2 0 0 0 0
3 11 2 0 0 0 0
3 32 1 0 0 0 0
4 20 2 0 0 0 0
5 26 1 0 0 0 0
5 44 1 0 0 0 0
6 25 2 0 0 0 0
7 26 2 0 0 0 0
8 27 1 0 0 0 0
8 45 1 0 0 0 0
9 53 1 0 0 0 0
12 18 1 0 0 0 0
12 20 1 0 0 0 0
12 21 1 0 0 0 0
13 19 1 0 0 0 0
13 25 1 0 0 0 0
13 40 1 0 0 0 0
14 16 1 0 0 0 0
14 29 1 0 0 0 0
14 32 1 0 0 0 0
15 17 1 0 0 0 0
15 29 2 0 0 0 0
16 17 2 0 0 0 0
18 19 1 0 0 0 0
18 36 1 0 0 0 0
19 20 1 0 0 0 0
19 37 1 0 0 0 0
21 22 2 0 0 0 0
21 26 1 0 0 0 0
22 23 1 0 0 0 0
22 24 1 0 0 0 0
23 38 1 0 0 0 0
23 39 1 0 0 0 0
24 41 1 0 0 0 0
24 42 1 0 0 0 0
25 27 1 0 0 0 0
27 28 1 0 0 0 0
27 43 1 0 0 0 0
28 30 2 0 0 0 0
28 31 1 0 0 0 0
30 33 1 0 0 0 0
30 46 1 0 0 0 0
31 34 2 0 0 0 0
31 47 1 0 0 0 0
32 48 1 0 0 0 0
32 49 1 0 0 0 0
33 35 2 0 0 0 0
33 50 1 0 0 0 0
34 35 1 0 0 0 0
34 51 1 0 0 0 0
35 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(6R,7R)-7-[[(2R)-2-hydroxy-2-phenylacetyl]amino]-8-oxo-3-[[1-(sulfomethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
4.2 InChl
InChI=1S/C18H18N6O8S3/c25-13(9-4-2-1-3-5-9)14(26)19-11-15(27)24-12(17(28)29)10(6-33-16(11)24)7-34-18-20-21-22-23(18)8-35(30,31)32/h1-5,11,13,16,25H,6-8H2,(H,19,26)(H,28,29)(H,30,31,32)/t11-,13-,16-/m1/s1
4.3 InChlKey
DYAIAHUQIPBDIP-AXAPSJFSSA-N
4.4 Canonical SMILES
C1C(=C(N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)O)C(=O)O)CSC4=NN=NN4CS(=O)(=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
