3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 44 0 1 0 0 0 0 0999 V2000
-2.0256 -1.2930 -1.1701 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.0238 1.9566 1.8051 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9785 -0.6601 1.3753 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5629 1.3847 0.4576 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5182 1.3613 -1.8035 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6405 -0.0589 -0.9402 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0144 0.7985 0.0029 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1548 0.5800 -0.0913 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1766 0.5307 -1.1697 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7193 -1.4719 -0.4156 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8134 -0.2761 0.5564 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0592 1.3167 -0.4702 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0645 1.5037 0.6837 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7481 -1.4497 -1.5542 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7928 -2.8048 0.3313 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1907 0.2645 0.7736 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3517 0.6699 -0.8023 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4443 -0.1875 -0.2015 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8218 -0.2097 -0.2529 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8659 -1.0432 0.8561 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9520 0.4744 -0.6785 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0642 -1.1954 1.5537 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1503 0.3220 0.0192 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2063 -0.5129 1.1352 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5744 0.9756 -2.0864 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3905 -0.5196 1.5403 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8245 2.2727 -0.9548 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5532 -2.2434 -2.2854 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7628 -1.6153 -1.1755 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7527 -0.4942 -2.0907 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6317 -3.6533 -0.3443 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0436 -2.8667 1.1292 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7751 -2.9451 0.7949 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1335 -0.0335 0.7203 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8879 -0.3245 1.5259 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5611 0.1528 0.8361 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1133 -1.2322 -0.2182 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0066 -1.6127 1.1962 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9115 1.1255 -1.5469 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1101 -1.8503 2.4189 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0397 0.8532 -0.3068 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1397 -0.6326 1.6774 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 10 1 0 0 0 0
2 13 2 0 0 0 0
3 16 1 0 0 0 0
3 35 1 0 0 0 0
4 16 2 0 0 0 0
5 17 2 0 0 0 0
6 18 1 0 0 0 0
6 19 1 0 0 0 0
7 9 1 0 0 0 0
7 11 1 0 0 0 0
7 13 1 0 0 0 0
8 12 1 0 0 0 0
8 17 1 0 0 0 0
8 34 1 0 0 0 0
9 12 1 0 0 0 0
9 25 1 0 0 0 0
10 11 1 0 0 0 0
10 14 1 0 0 0 0
10 15 1 0 0 0 0
11 16 1 0 0 0 0
11 26 1 0 0 0 0
12 13 1 0 0 0 0
12 27 1 0 0 0 0
14 28 1 0 0 0 0
14 29 1 0 0 0 0
14 30 1 0 0 0 0
15 31 1 0 0 0 0
15 32 1 0 0 0 0
15 33 1 0 0 0 0
17 18 1 0 0 0 0
18 36 1 0 0 0 0
18 37 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
20 22 1 0 0 0 0
20 38 1 0 0 0 0
21 23 2 0 0 0 0
21 39 1 0 0 0 0
22 24 2 0 0 0 0
22 40 1 0 0 0 0
23 24 1 0 0 0 0
23 41 1 0 0 0 0
24 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
4.2 InChl
InChI=1S/C16H18N2O5S/c1-16(2)12(15(21)22)18-13(20)11(14(18)24-16)17-10(19)8-23-9-6-4-3-5-7-9/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22)/t11-,12+,14-/m1/s1
4.3 InChlKey
BPLBGHOLXOTWMN-MBNYWOFBSA-N
4.4 Canonical SMILES
CC1(C(N2C(S1)C(C2=O)NC(=O)COC3=CC=CC=C3)C(=O)O)C
4.5 lsomeric SMILES
CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)COC3=CC=CC=C3)C(=O)O)C
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
