3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 45 0 1 0 0 0 0 0999 V2000
2.8308 -2.1275 -0.8058 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8731 0.7140 0.1286 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0665 0.5903 -0.4205 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7538 1.2894 1.3471 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2338 -1.5416 0.0500 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1618 -0.7155 0.7220 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7943 0.0135 -0.4633 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8065 -1.4679 -0.0458 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5026 0.8159 -0.2514 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5102 -2.2432 -0.2988 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3005 0.4394 0.9907 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5387 -2.0317 0.7911 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9028 0.7105 0.2796 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4881 -0.5921 0.2833 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2139 0.9274 -0.3276 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1762 0.3065 0.6839 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4330 2.4358 -0.4219 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3704 0.2748 -1.7003 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2096 1.2117 0.1755 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4125 0.9904 -0.7165 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0345 0.0966 -1.5333 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0967 -1.5675 1.0079 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1313 0.6949 -1.1402 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7388 1.8872 -0.2029 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7390 -3.3166 -0.3329 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1054 -1.9951 -1.2880 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3365 0.2173 1.8533 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9282 1.2900 1.2768 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3080 -2.8045 0.6874 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1029 -2.1519 1.7897 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9310 -3.0260 -0.4475 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1905 0.6958 0.5340 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8747 0.5447 1.7106 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2692 -0.7804 0.6181 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7109 2.8905 -1.1099 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2746 2.9126 0.5522 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4426 2.6810 -0.7675 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2727 0.6474 -2.1998 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4747 -0.8128 -1.6797 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5125 0.5043 -2.3430 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0243 2.2858 0.2876 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3931 0.7693 1.1610 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5990 -0.0800 -0.8530 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2369 1.4117 -1.7119 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3066 1.4532 -0.2897 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 31 1 0 0 0 0
2 14 1 0 0 0 0
2 15 1 0 0 0 0
3 13 1 0 0 0 0
3 19 1 0 0 0 0
4 13 2 0 0 0 0
5 14 2 0 0 0 0
6 11 1 0 0 0 0
6 12 1 0 0 0 0
6 14 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 13 1 0 0 0 0
7 21 1 0 0 0 0
8 10 1 0 0 0 0
8 22 1 0 0 0 0
9 11 1 0 0 0 0
9 23 1 0 0 0 0
9 24 1 0 0 0 0
10 12 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
15 18 1 0 0 0 0
16 32 1 0 0 0 0
16 33 1 0 0 0 0
16 34 1 0 0 0 0
17 35 1 0 0 0 0
17 36 1 0 0 0 0
17 37 1 0 0 0 0
18 38 1 0 0 0 0
18 39 1 0 0 0 0
18 40 1 0 0 0 0
19 20 1 0 0 0 0
19 41 1 0 0 0 0
19 42 1 0 0 0 0
20 43 1 0 0 0 0
20 44 1 0 0 0 0
20 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-O-tert-butyl 4-O-ethyl 5-hydroxyazepane-1,4-dicarboxylate
4.2 InChl
InChI=1S/C14H25NO5/c1-5-19-12(17)10-6-8-15(9-7-11(10)16)13(18)20-14(2,3)4/h10-11,16H,5-9H2,1-4H3
4.3 InChlKey
AYRXKSVYGUPMAE-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC(=O)C1CCN(CCC1O)C(=O)OC(C)(C)C
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
