3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 55 0 1 0 0 0 0 0999 V2000
2.5250 4.1639 1.4862 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9068 2.2327 -0.9896 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5289 -2.1581 -1.8876 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7966 -3.2106 0.0578 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9389 -0.2264 -0.7642 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5301 0.0736 -0.5276 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1449 1.6916 -0.6204 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3446 1.9840 -0.0694 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4308 1.5478 -1.2643 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9202 0.6354 0.4156 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6125 2.7348 1.0604 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4833 2.9028 -0.5943 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2012 0.3642 -1.8716 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5819 3.2891 2.0989 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3353 3.4892 0.5283 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0116 1.2138 -0.9083 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5518 -1.4627 -0.8706 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2831 -1.9360 0.3599 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8407 0.4161 -0.3629 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8220 -0.5412 0.0591 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5174 -3.7717 1.1536 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4450 -1.8602 0.3120 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1528 -0.1539 0.2163 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0369 -5.1365 0.7550 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3987 -2.7918 0.7220 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1064 -1.0854 0.6264 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7295 -2.4044 0.8792 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3723 2.3463 -2.0163 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9200 0.7067 0.8500 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2624 0.1541 1.1488 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1171 2.0882 1.5610 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0599 3.5758 0.6216 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0264 3.7395 -1.1398 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1327 2.3762 -1.3027 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5656 -0.3868 -2.3521 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9401 0.7060 -2.6055 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0294 3.8692 2.8451 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1100 2.4895 2.6310 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9347 2.7231 1.0319 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0347 4.2219 0.1125 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5852 -1.9961 1.2013 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1023 -1.2455 0.5848 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8539 -3.8658 2.0204 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3562 -3.1174 1.4156 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4162 -2.1930 0.1987 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4837 0.8645 0.0287 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2096 -5.7976 0.4764 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6908 -5.0596 -0.1199 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5960 -5.5967 1.5744 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1056 -3.8189 0.9190 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1428 -0.7844 0.7490 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4721 -3.1298 1.1985 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 15 1 0 0 0 0
2 7 1 0 0 0 0
2 16 1 0 0 0 0
3 17 2 0 0 0 0
4 18 1 0 0 0 0
4 21 1 0 0 0 0
5 10 1 0 0 0 0
5 13 1 0 0 0 0
5 17 1 0 0 0 0
6 16 2 0 0 0 0
6 19 1 0 0 0 0
7 19 2 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
8 12 1 0 0 0 0
9 13 1 0 0 0 0
9 16 1 0 0 0 0
9 28 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 14 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 15 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
17 18 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
19 20 1 0 0 0 0
20 22 2 0 0 0 0
20 23 1 0 0 0 0
21 24 1 0 0 0 0
21 43 1 0 0 0 0
21 44 1 0 0 0 0
22 25 1 0 0 0 0
22 45 1 0 0 0 0
23 26 2 0 0 0 0
23 46 1 0 0 0 0
24 47 1 0 0 0 0
24 48 1 0 0 0 0
24 49 1 0 0 0 0
25 27 2 0 0 0 0
25 50 1 0 0 0 0
26 27 1 0 0 0 0
26 51 1 0 0 0 0
27 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-ethoxy-1-[(4S)-4-(3-phenyl-1,2,4-oxadiazol-5-yl)-8-oxa-2-azaspiro[4.5]decan-2-yl]ethanone
4.2 InChl
InChI=1S/C20H25N3O4/c1-2-25-13-17(24)23-12-16(20(14-23)8-10-26-11-9-20)19-21-18(22-27-19)15-6-4-3-5-7-15/h3-7,16H,2,8-14H2,1H3/t16-/m0/s1
4.3 InChlKey
ZNPXNNJEFKJELV-INIZCTEOSA-N
4.4 Canonical SMILES
CCOCC(=O)N1C[C@H](C2(C1)CCOCC2)C3=NC(=NO3)C4=CC=CC=C4
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
