3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 42 0 0 0 0 0 0 0999 V2000
2.8167 -0.1767 -1.1457 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6839 -0.4767 -0.2496 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2953 1.6475 0.4990 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5299 0.3408 -0.2619 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2549 -0.4573 0.1487 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6429 0.8085 0.7995 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1203 -1.4840 -0.0715 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4833 1.3671 -0.0253 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0416 -0.8966 -0.8756 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3506 -1.0941 1.0322 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6502 -0.3557 0.9506 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9154 0.7405 -1.1502 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8730 0.5900 0.0347 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9031 0.4928 -0.0527 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0787 -0.3006 0.0250 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2495 -0.0252 1.5183 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7917 -1.5927 -0.3678 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5938 0.8724 -0.8078 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3882 1.6002 0.9283 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2736 0.5560 1.8024 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7442 -1.8318 0.8994 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5017 -2.3593 -0.6118 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8315 1.7172 -1.0038 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0457 2.2272 0.4916 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8377 -1.6415 -0.9600 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2773 -0.6489 -1.8948 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0157 -1.1395 2.0751 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5472 -2.1253 0.7119 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3967 -0.5283 1.7189 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5334 1.7653 -1.0979 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4157 0.6314 -2.1179 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8490 1.0239 -0.0842 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6401 -0.7133 2.1156 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9867 0.9890 1.8287 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2966 -0.1614 1.8144 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3893 -2.4439 0.1934 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6308 -1.8176 -1.4284 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8697 -1.5360 -0.1853 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3362 1.8592 -0.4151 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2132 0.8223 -1.8346 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6893 0.8541 -0.8557 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 12 1 0 0 0 0
2 13 1 0 0 0 0
2 15 1 0 0 0 0
3 13 2 0 0 0 0
4 8 1 0 0 0 0
4 9 1 0 0 0 0
4 13 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 10 1 0 0 0 0
6 8 1 0 0 0 0
6 19 1 0 0 0 0
6 20 1 0 0 0 0
7 9 1 0 0 0 0
7 21 1 0 0 0 0
7 22 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
10 11 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 14 2 0 0 0 0
11 29 1 0 0 0 0
12 14 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
14 32 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 33 1 0 0 0 0
16 34 1 0 0 0 0
16 35 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
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl 1-oxa-9-azaspiro[5.5]undec-3-ene-9-carboxylate
4.2 InChl
InChI=1S/C14H23NO3/c1-13(2,3)18-12(16)15-9-7-14(8-10-15)6-4-5-11-17-14/h4-5H,6-11H2,1-3H3
4.3 InChlKey
RZJNMFJYALQZCA-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)N1CCC2(CC1)CC=CCO2
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
