3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 45 0 1 0 0 0 0 0999 V2000
2.5313 0.1920 0.9973 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3206 0.9475 0.5963 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9635 0.5529 0.1732 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6762 -1.6899 -0.1600 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8409 -0.3355 0.2882 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9617 0.2515 -0.3207 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0457 0.6633 -1.3351 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8726 1.3490 -0.2757 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2836 -1.0839 -0.7095 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2877 -0.2201 -1.2453 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2902 0.9741 0.6457 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1266 -1.4292 0.2282 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7850 -0.3123 0.1927 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6561 -0.6743 1.1485 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2011 -0.5813 0.0802 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3719 0.3856 -0.0268 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6016 -0.1642 -1.4338 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0245 1.7578 0.1267 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9014 -0.5828 1.0298 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6500 0.6458 -2.3576 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3547 1.6978 -1.1341 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3021 2.2930 0.0823 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4839 1.5251 -1.2871 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8985 -1.0087 -1.7350 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9934 -1.9169 -0.6997 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0674 0.1979 -1.8927 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0566 -1.2232 -1.6212 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0550 1.7543 0.6004 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0444 0.9112 1.6878 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3568 -2.3517 -0.1091 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4887 -1.6048 1.2478 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5909 -1.0496 0.2724 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3416 -1.7144 1.0184 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9950 -0.5657 2.1844 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0505 1.1628 -0.0091 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9880 0.3705 -2.1682 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3855 -1.2293 -1.5489 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6523 -0.0442 -1.7239 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6104 2.4677 -0.5985 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8208 2.1754 1.1194 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1093 1.7121 -0.0140 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6924 -1.6365 0.8291 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4859 -0.3522 2.0177 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9934 -0.5101 1.1008 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 14 1 0 0 0 0
2 13 1 0 0 0 0
2 35 1 0 0 0 0
3 15 1 0 0 0 0
3 16 1 0 0 0 0
4 15 2 0 0 0 0
5 11 1 0 0 0 0
5 12 1 0 0 0 0
5 15 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
7 10 1 0 0 0 0
7 20 1 0 0 0 0
7 21 1 0 0 0 0
8 11 1 0 0 0 0
8 22 1 0 0 0 0
8 23 1 0 0 0 0
9 12 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
10 13 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 14 1 0 0 0 0
13 32 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
16 17 1 0 0 0 0
16 18 1 0 0 0 0
16 19 1 0 0 0 0
17 36 1 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
18 39 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
19 42 1 0 0 0 0
19 43 1 0 0 0 0
19 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl 3-hydroxy-1-oxa-9-azaspiro[5.5]undecane-9-carboxylate
4.2 InChl
InChI=1S/C14H25NO4/c1-13(2,3)19-12(17)15-8-6-14(7-9-15)5-4-11(16)10-18-14/h11,16H,4-10H2,1-3H3
4.3 InChlKey
IQRKXFQWCBMGNX-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)N1CCC2(CCC(CO2)O)CC1
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
