3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 49 0 1 0 0 0 0 0999 V2000
-0.7696 -0.2297 1.8604 S 0 0 0 0 0 0 0 0 0 0 0 0
-6.1995 -1.1664 -0.1935 S 0 0 0 0 0 0 0 0 0 0 0 0
4.1763 2.0057 0.3414 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7873 -0.3961 -2.3225 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1759 3.0294 -0.5242 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2529 2.7717 1.5523 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3703 0.6273 -0.2921 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5371 -1.1805 -0.2257 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.6589 0.7001 -1.1588 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5797 -0.8342 -0.3426 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0778 -0.5203 -0.0347 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5017 -1.3966 0.6079 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6500 0.9617 0.0281 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6781 -0.1638 0.9375 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2487 0.9333 0.4214 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1866 -0.8091 -1.0148 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0559 -2.1226 1.8227 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7671 -1.3218 0.7864 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2396 -0.6399 -0.4981 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2480 -1.3559 1.1656 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5244 -2.2963 -1.0471 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8298 2.3227 0.5744 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6378 -0.4594 -0.5818 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9857 0.4337 -0.4365 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0521 1.1072 -1.4256 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4217 -1.2087 -1.3643 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3821 -0.8609 0.9658 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8863 -2.1019 0.0355 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0851 -0.2424 -0.7451 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2546 -2.5815 2.4112 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7429 -2.9176 1.5140 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6084 -1.4442 2.4820 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3472 -2.3238 0.6364 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2000 0.4555 -0.5052 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8074 -1.0305 -1.4236 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6086 -2.3109 1.5581 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6149 -0.5329 1.7908 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6583 -2.8865 -1.3666 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3269 -2.4942 -1.7654 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8380 -2.6533 -0.0613 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5261 -0.5828 -2.9267 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9089 3.9708 -0.4555 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0012 0.9720 0.5162 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0057 0.3439 -0.8181 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3097 0.8411 -2.4584 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1389 2.1958 -1.3414 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 18 1 0 0 0 0
2 23 1 0 0 0 0
2 24 1 0 0 0 0
3 13 2 0 0 0 0
4 16 1 0 0 0 0
4 41 1 0 0 0 0
5 22 1 0 0 0 0
5 42 1 0 0 0 0
6 22 2 0 0 0 0
7 10 1 0 0 0 0
7 13 1 0 0 0 0
7 15 1 0 0 0 0
8 19 1 0 0 0 0
8 20 1 0 0 0 0
8 23 1 0 0 0 0
9 23 2 0 0 0 0
9 25 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 26 1 0 0 0 0
11 13 1 0 0 0 0
11 16 1 0 0 0 0
11 27 1 0 0 0 0
12 14 1 0 0 0 0
12 17 1 0 0 0 0
12 28 1 0 0 0 0
14 15 2 0 0 0 0
15 22 1 0 0 0 0
16 21 1 0 0 0 0
16 29 1 0 0 0 0
17 30 1 0 0 0 0
17 31 1 0 0 0 0
17 32 1 0 0 0 0
18 19 1 0 0 0 0
18 20 1 0 0 0 0
18 33 1 0 0 0 0
19 34 1 0 0 0 0
19 35 1 0 0 0 0
20 36 1 0 0 0 0
20 37 1 0 0 0 0
21 38 1 0 0 0 0
21 39 1 0 0 0 0
21 40 1 0 0 0 0
24 25 1 0 0 0 0
24 43 1 0 0 0 0
24 44 1 0 0 0 0
25 45 1 0 0 0 0
25 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4R,5S,6S)-3-[1-(4,5-dihydro-1,3-thiazol-2-yl)azetidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
4.2 InChl
InChI=1S/C16H21N3O4S2/c1-7-11-10(8(2)20)14(21)19(11)12(15(22)23)13(7)25-9-5-18(6-9)16-17-3-4-24-16/h7-11,20H,3-6H2,1-2H3,(H,22,23)/t7-,8-,10-,11-/m1/s1
4.3 InChlKey
GXXLUDOKHXEFBQ-YJFSRANCSA-N
4.4 Canonical SMILES
CC1C2C(C(=O)N2C(=C1SC3CN(C3)C4=NCCS4)C(=O)O)C(C)O
4.5 lsomeric SMILES
C[C@@H]1[C@@H]2[C@H](C(=O)N2C(=C1SC3CN(C3)C4=NCCS4)C(=O)O)[C@@H](C)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
