3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 36 0 1 0 0 0 0 0999 V2000
-2.9834 -0.9653 0.3240 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2874 -0.4957 0.0099 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2928 1.5191 -0.4171 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6425 2.5147 0.1960 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4153 1.0964 -0.0075 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0364 -0.4457 -0.4909 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0353 -1.9045 -0.3394 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2075 0.2468 -0.8361 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3188 -2.6118 -0.3772 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1935 0.2169 0.3243 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2755 -2.1386 0.7118 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5333 0.1808 0.2125 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2145 0.2972 -0.3074 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5797 -0.8759 0.5594 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9092 0.9053 -1.0792 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3671 1.1713 1.3641 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2192 1.2889 0.1527 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5391 -2.1412 0.6061 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6702 -2.3045 -1.1396 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6193 -0.2293 -1.7335 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9627 1.2758 -1.1187 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7792 -2.4923 -1.3646 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1324 -3.6833 -0.2357 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7184 0.3498 1.3039 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0352 -2.9126 0.8657 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7723 -1.9864 1.6737 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5666 -0.4332 0.7293 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2885 -1.4295 1.4594 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6654 -1.6158 -0.2447 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9665 1.1956 -1.0606 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3548 1.8291 -1.2627 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7547 0.2581 -1.9504 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3477 1.4866 1.7407 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8191 0.7165 2.1975 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8460 2.0950 1.1003 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3004 3.2335 0.0831 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 11 1 0 0 0 0
2 12 1 0 0 0 0
2 13 1 0 0 0 0
3 13 2 0 0 0 0
4 17 1 0 0 0 0
4 36 1 0 0 0 0
5 17 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 13 1 0 0 0 0
7 9 1 0 0 0 0
7 18 1 0 0 0 0
7 19 1 0 0 0 0
8 10 1 0 0 0 0
8 20 1 0 0 0 0
8 21 1 0 0 0 0
9 11 1 0 0 0 0
9 22 1 0 0 0 0
9 23 1 0 0 0 0
10 17 1 0 0 0 0
10 24 1 0 0 0 0
11 25 1 0 0 0 0
11 26 1 0 0 0 0
12 14 1 0 0 0 0
12 15 1 0 0 0 0
12 16 1 0 0 0 0
14 27 1 0 0 0 0
14 28 1 0 0 0 0
14 29 1 0 0 0 0
15 30 1 0 0 0 0
15 31 1 0 0 0 0
15 32 1 0 0 0 0
16 33 1 0 0 0 0
16 34 1 0 0 0 0
16 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-oxazepane-2-carboxylic acid
4.2 InChl
InChI=1S/C11H19NO5/c1-11(2,3)17-10(15)12-5-4-6-16-8(7-12)9(13)14/h8H,4-7H2,1-3H3,(H,13,14)/t8-/m0/s1
4.3 InChlKey
YGITYLFOIAYYJU-QMMMGPOBSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)N1CCCOC(C1)C(=O)O
4.5 lsomeric SMILES
CC(C)(C)OC(=O)N1CCCO[C@@H](C1)C(=O)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
