3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 37 0 1 0 0 0 0 0999 V2000
1.9491 0.6158 -0.3586 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5715 -1.4763 0.5101 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0341 0.2631 -1.1783 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1413 -0.1958 -0.3887 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2293 -1.1255 -0.1764 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8545 -0.9355 1.2082 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7094 0.3940 0.1182 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6958 0.3396 1.2688 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2901 -0.9953 -1.2756 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4823 1.7115 0.1482 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3395 0.4905 -0.0399 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1634 -0.4519 -0.0272 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9023 -0.7183 -0.7860 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0331 1.7731 -0.4939 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4779 0.3109 1.4712 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8056 -2.1364 -0.2233 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0836 -0.9066 1.9871 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5004 -1.7946 1.4298 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4330 -0.4238 0.2295 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2204 0.3795 2.2310 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0346 1.2153 1.2349 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8176 -1.0461 -2.2635 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9923 -1.8363 -1.2213 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3917 1.0449 -1.3054 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3497 0.7149 -0.7866 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2216 1.7501 -0.6595 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8156 2.5744 0.0378 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0199 1.8217 1.0961 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6472 -1.6851 -0.3448 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5549 -0.7349 -1.8255 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9983 -0.6822 -0.7997 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5976 2.6471 0.0038 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8949 1.9290 -1.5700 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1070 1.7534 -0.2820 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8443 1.0250 2.0101 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2203 -0.6862 1.8368 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5153 0.4811 1.7830 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 12 1 0 0 0 0
2 12 2 0 0 0 0
3 7 1 0 0 0 0
3 9 1 0 0 0 0
3 24 1 0 0 0 0
4 5 1 0 0 0 0
4 12 1 0 0 0 0
4 25 1 0 0 0 0
5 6 1 0 0 0 0
5 9 1 0 0 0 0
5 16 1 0 0 0 0
6 8 1 0 0 0 0
6 17 1 0 0 0 0
6 18 1 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 19 1 0 0 0 0
8 20 1 0 0 0 0
8 21 1 0 0 0 0
9 22 1 0 0 0 0
9 23 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 13 1 0 0 0 0
11 14 1 0 0 0 0
11 15 1 0 0 0 0
13 29 1 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl N-[(3S,6R)-6-methylpiperidin-3-yl]carbamate
4.2 InChl
InChI=1S/C11H22N2O2/c1-8-5-6-9(7-12-8)13-10(14)15-11(2,3)4/h8-9,12H,5-7H2,1-4H3,(H,13,14)/t8-,9+/m1/s1
4.3 InChlKey
NNMBHCRWGGSRBE-BDAKNGLRSA-N
4.4 Canonical SMILES
CC1CCC(CN1)NC(=O)OC(C)(C)C
4.5 lsomeric SMILES
C[C@@H]1CC[C@@H](CN1)NC(=O)OC(C)(C)C
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
