3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 37 0 0 0 0 0 0 0999 V2000
-2.5253 0.1897 -0.5454 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4461 2.6370 0.3870 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4587 -1.6345 -1.1488 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6423 -0.8542 1.4975 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6267 -0.5083 0.4573 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4702 -1.3077 -0.0414 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4313 -0.3922 0.4802 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3205 -0.0774 -0.5506 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3587 -1.0971 1.3415 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1035 0.8055 1.1393 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1133 1.4624 0.2293 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6066 -0.8720 -0.6957 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7013 0.6247 -0.8814 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9881 -0.4271 0.5503 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9506 0.3262 -0.5491 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5730 -1.0682 -0.4957 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3412 1.0395 -1.8417 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3629 1.1538 0.6674 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2137 0.9734 -0.8332 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2947 -0.7090 -1.4439 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3462 -2.1908 1.3078 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2752 -0.7560 2.3770 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6377 0.4918 2.0442 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3607 1.5574 1.4302 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3704 -2.3124 0.0787 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1884 0.8841 -1.8134 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7617 0.8849 -0.9709 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6346 -1.0237 -0.7671 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5403 -1.5444 0.4874 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0754 -1.7463 -1.1987 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4241 1.1813 -1.9187 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8577 2.0212 -1.9046 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0029 0.4715 -2.7160 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3899 1.5199 0.5499 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7088 2.0250 0.7897 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3538 0.6078 1.6140 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 11 2 0 0 0 0
3 12 2 0 0 0 0
4 14 2 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
5 14 1 0 0 0 0
6 7 1 0 0 0 0
6 12 1 0 0 0 0
6 25 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 19 1 0 0 0 0
8 20 1 0 0 0 0
9 21 1 0 0 0 0
9 22 1 0 0 0 0
10 11 1 0 0 0 0
10 23 1 0 0 0 0
10 24 1 0 0 0 0
11 13 1 0 0 0 0
12 13 1 0 0 0 0
13 26 1 0 0 0 0
13 27 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 28 1 0 0 0 0
16 29 1 0 0 0 0
16 30 1 0 0 0 0
17 31 1 0 0 0 0
17 32 1 0 0 0 0
17 33 1 0 0 0 0
18 34 1 0 0 0 0
18 35 1 0 0 0 0
18 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl 6,8-dioxo-2,5-diazaspiro[3.5]nonane-2-carboxylate
4.2 InChl
InChI=1S/C12H18N2O4/c1-11(2,3)18-10(17)14-6-12(7-14)5-8(15)4-9(16)13-12/h4-7H2,1-3H3,(H,13,16)
4.3 InChlKey
NTNPOQXSCYQLOP-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)N1CC2(C1)CC(=O)CC(=O)N2
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
