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
2.3630 0.5671 0.2202 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5202 -1.6145 -0.4820 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4933 -0.6891 0.0648 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2579 0.4357 -0.1232 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5726 -0.6797 0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4671 -1.7587 -0.1103 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4693 0.3031 0.4972 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2260 -0.3157 -1.3217 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6427 -1.0171 1.0586 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2438 0.8102 -1.1205 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6381 0.1392 1.1772 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8502 -0.6598 -0.0985 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2537 1.4982 0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7816 0.7056 0.0836 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4603 -0.2964 1.0164 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1585 0.4361 -1.3725 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1442 2.1360 0.4767 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3933 -2.2601 -1.0792 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4157 -2.4975 0.6953 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4195 0.4870 1.5747 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3960 1.2492 -0.0454 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7305 -1.1956 -1.7417 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4733 -0.0014 -2.0550 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1903 -1.2118 2.0385 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1735 -1.9327 0.7670 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7286 1.7320 -0.8208 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7280 1.0066 -2.0848 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4117 -0.1507 1.8986 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1334 1.0280 1.5781 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0372 1.2010 0.7219 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7509 1.6875 -0.9419 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8112 2.4376 0.3669 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5195 -0.0429 1.1444 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4458 -1.3303 0.6627 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9915 -0.2885 2.0074 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1699 0.8059 -1.5799 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4693 0.9441 -2.0571 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1707 -0.6204 -1.6517 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2205 2.3207 0.3982 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6211 2.8581 -0.1608 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8303 2.3473 1.5054 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 14 1 0 0 0 0
2 12 2 0 0 0 0
3 6 1 0 0 0 0
3 7 1 0 0 0 0
3 12 1 0 0 0 0
4 10 1 0 0 0 0
4 11 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 8 1 0 0 0 0
5 9 1 0 0 0 0
6 18 1 0 0 0 0
6 19 1 0 0 0 0
7 20 1 0 0 0 0
7 21 1 0 0 0 0
8 10 1 0 0 0 0
8 22 1 0 0 0 0
8 23 1 0 0 0 0
9 11 1 0 0 0 0
9 24 1 0 0 0 0
9 25 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
13 30 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
14 17 1 0 0 0 0
15 33 1 0 0 0 0
15 34 1 0 0 0 0
15 35 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl 7-methyl-2,7-diazaspiro[3.5]nonane-2-carboxylate
4.2 InChl
InChI=1S/C13H24N2O2/c1-12(2,3)17-11(16)15-9-13(10-15)5-7-14(4)8-6-13/h5-10H2,1-4H3
4.3 InChlKey
SMSDLQBMOVKECF-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)N1CC2(C1)CCN(CC2)C
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
