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
-4.0382 -1.8905 0.3196 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.4467 -0.2401 0.5114 F 0 0 0 0 0 0 0 0 0 0 0 0
2.8441 -0.6016 -0.1946 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8829 1.6243 0.3225 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6322 0.7155 -1.1255 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8880 0.6109 -0.3086 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9911 0.4096 0.1737 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1950 0.1673 1.0867 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1457 1.5995 0.6724 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0792 -0.8351 0.0533 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1754 -0.5508 0.1884 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8346 -0.1293 -1.2257 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0960 1.8337 -0.1876 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1634 -0.5660 -0.7979 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2581 0.6256 -0.0310 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2498 -0.6708 0.0706 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9728 0.2746 -0.8878 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6917 -2.1137 -0.1631 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4912 -0.2630 1.5234 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9386 -0.4282 1.9687 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6328 1.1137 1.4278 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8306 1.4055 1.7065 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7455 2.5181 0.6948 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6167 -1.6933 -0.3666 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7561 -1.1358 1.0592 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0108 0.5555 -1.9142 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6256 -1.0037 -1.8511 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6436 0.4455 -1.6855 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1804 2.1476 -1.2007 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6965 2.6389 0.2477 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8018 -1.4541 -0.7871 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0969 -0.3787 -1.8451 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5861 0.1689 -1.9081 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9024 1.3330 -0.6253 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0455 0.0480 -0.9109 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1397 -2.7992 0.4903 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7627 -2.2477 0.0201 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4743 -2.4245 -1.1915 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4894 -0.5808 1.8479 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7577 -0.7315 2.1899 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4543 0.8135 1.7077 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
2 11 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 7 1 0 0 0 0
5 12 1 0 0 0 0
5 26 1 0 0 0 0
6 13 1 0 0 0 0
6 14 1 0 0 0 0
6 15 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
8 11 1 0 0 0 0
8 20 1 0 0 0 0
8 21 1 0 0 0 0
9 13 1 0 0 0 0
9 22 1 0 0 0 0
9 23 1 0 0 0 0
10 14 1 0 0 0 0
10 24 1 0 0 0 0
10 25 1 0 0 0 0
11 12 1 0 0 0 0
12 27 1 0 0 0 0
12 28 1 0 0 0 0
13 29 1 0 0 0 0
13 30 1 0 0 0 0
14 31 1 0 0 0 0
14 32 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 33 1 0 0 0 0
17 34 1 0 0 0 0
17 35 1 0 0 0 0
18 36 1 0 0 0 0
18 37 1 0 0 0 0
18 38 1 0 0 0 0
19 39 1 0 0 0 0
19 40 1 0 0 0 0
19 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl 3,3-difluoro-1,8-diazaspiro[4.5]decane-8-carboxylate
4.2 InChl
InChI=1S/C13H22F2N2O2/c1-11(2,3)19-10(18)17-6-4-12(5-7-17)8-13(14,15)9-16-12/h16H,4-9H2,1-3H3
4.3 InChlKey
BJXNZDCTVPSKMJ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)N1CCC2(CC1)CC(CN2)(F)F
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
