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
-3.3356 0.6277 0.7110 S 0 0 0 0 0 0 0 0 0 0 0 0
-4.4099 -1.7919 -0.5251 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3372 4.8700 1.0090 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2046 2.0809 -1.6498 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1430 -0.7921 -0.3030 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3167 -2.0054 -1.6284 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7009 0.3238 -0.1137 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5233 -0.8437 0.7433 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4968 1.4501 0.7628 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7845 0.9725 0.1874 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8492 1.6760 0.9194 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6638 2.8378 -0.0725 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5305 1.9852 -0.6929 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3654 -0.6952 0.0732 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0965 -0.3171 -0.1589 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2255 4.2000 0.4162 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0258 -2.0027 -0.1935 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0104 -2.9450 1.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2498 -3.7699 0.7596 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6851 5.0473 -0.7292 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2051 -2.7355 0.2073 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0734 -1.1450 -0.7937 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2562 -1.5192 -0.8329 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5222 -1.0410 -0.2186 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5525 -1.7011 0.2658 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8164 -3.1564 0.3714 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9485 0.3899 0.4848 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5696 1.8816 1.9580 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4971 2.9430 -0.7846 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4478 4.1123 1.1839 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5924 -2.5033 -1.0644 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1103 -2.4015 1.9485 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0975 -3.5458 1.0527 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0449 -4.5348 0.0012 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6292 -4.2671 1.6561 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2398 4.6382 -1.1440 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4205 5.1284 -1.5374 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4827 6.0671 -0.3839 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9615 -3.1702 -0.4519 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7122 -2.1928 1.0123 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6334 4.3321 1.7631 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1056 -2.5873 -0.6430 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3027 -1.3549 -1.9158 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0085 -3.7561 -0.0570 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9308 -3.4454 1.4208 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7394 -3.4128 -0.1580 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 14 1 0 0 0 0
2 17 1 0 0 0 0
2 21 1 0 0 0 0
3 16 1 0 0 0 0
3 41 1 0 0 0 0
4 13 2 0 0 0 0
5 22 1 0 0 0 0
5 23 1 0 0 0 0
6 22 2 0 0 0 0
7 24 1 0 0 0 0
7 27 1 0 0 0 0
8 25 1 0 0 0 0
8 27 1 0 0 0 0
9 27 2 0 0 0 0
10 11 1 0 0 0 0
10 13 1 0 0 0 0
10 15 1 0 0 0 0
11 12 1 0 0 0 0
11 28 1 0 0 0 0
12 13 1 0 0 0 0
12 16 1 0 0 0 0
12 29 1 0 0 0 0
14 15 2 0 0 0 0
14 17 1 0 0 0 0
15 22 1 0 0 0 0
16 20 1 0 0 0 0
16 30 1 0 0 0 0
17 18 1 0 0 0 0
17 31 1 0 0 0 0
18 19 1 0 0 0 0
18 32 1 0 0 0 0
18 33 1 0 0 0 0
19 21 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
20 38 1 0 0 0 0
21 39 1 0 0 0 0
21 40 1 0 0 0 0
23 24 1 0 0 0 0
23 42 1 0 0 0 0
23 43 1 0 0 0 0
24 25 2 0 0 0 0
25 26 1 0 0 0 0
26 44 1 0 0 0 0
26 45 1 0 0 0 0
26 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[(2R)-oxolan-2-yl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
4.2 InChl
InChI=1S/C17H19NO8S/c1-7(19)11-14(20)18-12(13(27-15(11)18)9-4-3-5-23-9)16(21)24-6-10-8(2)25-17(22)26-10/h7,9,11,15,19H,3-6H2,1-2H3/t7-,9-,11+,15-/m1/s1
4.3 InChlKey
JQBKWZPHJOEQAO-DVPVEWDBSA-N
4.4 Canonical SMILES
CC1=C(OC(=O)O1)COC(=O)C2=C(SC3N2C(=O)C3C(C)O)C4CCCO4
4.5 lsomeric SMILES
CC1=C(OC(=O)O1)COC(=O)C2=C(S[C@H]3N2C(=O)[C@@H]3[C@@H](C)O)[C@H]4CCCO4
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
