3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 39 0 1 0 0 0 0 0999 V2000
2.5533 0.2652 -0.6948 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1356 -0.3507 1.4779 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4364 -0.1549 -0.0890 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9389 1.5618 0.6436 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6749 -0.5144 0.7642 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8712 -2.0345 0.7837 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5644 -2.5139 -0.4886 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9487 -1.8821 -0.6155 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9172 0.2363 0.3468 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9576 -0.4044 -0.3347 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0660 0.3656 -0.7015 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9499 0.3600 -0.3928 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7435 -0.1044 0.3419 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1053 1.7222 -0.4065 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0258 2.2674 0.2618 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6707 0.7739 -1.6740 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4389 -1.0078 0.0813 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1417 1.4146 0.6962 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4195 -0.2038 1.7858 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4888 -2.3123 1.6481 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0892 -2.5505 0.9006 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6588 -3.6056 -0.4782 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9549 -2.2559 -1.3636 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6312 -2.3659 0.0946 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3327 -2.0737 -1.6246 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2541 0.0463 -1.0682 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9063 -0.0922 -1.2173 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9568 2.3310 -0.6876 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0049 3.3215 0.5181 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7508 0.8688 -1.5223 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4956 0.0426 -2.4715 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2870 1.7320 -2.0432 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5341 -1.0545 0.0478 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0498 -1.8077 -0.5594 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1670 -1.2571 1.1100 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1962 1.7081 0.7628 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8630 1.0876 1.7009 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5563 2.3151 0.4766 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 13 1 0 0 0 0
2 13 2 0 0 0 0
3 5 1 0 0 0 0
3 13 1 0 0 0 0
3 26 1 0 0 0 0
4 9 1 0 0 0 0
4 15 2 0 0 0 0
5 6 1 0 0 0 0
5 9 1 0 0 0 0
5 19 1 0 0 0 0
6 7 1 0 0 0 0
6 20 1 0 0 0 0
6 21 1 0 0 0 0
7 8 1 0 0 0 0
7 22 1 0 0 0 0
7 23 1 0 0 0 0
8 10 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 10 2 0 0 0 0
10 11 1 0 0 0 0
11 14 2 0 0 0 0
11 27 1 0 0 0 0
12 16 1 0 0 0 0
12 17 1 0 0 0 0
12 18 1 0 0 0 0
14 15 1 0 0 0 0
14 28 1 0 0 0 0
15 29 1 0 0 0 0
16 30 1 0 0 0 0
16 31 1 0 0 0 0
16 32 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
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl N-(5,6,7,8-tetrahydroquinolin-8-yl)carbamate
4.2 InChl
InChI=1S/C14H20N2O2/c1-14(2,3)18-13(17)16-11-8-4-6-10-7-5-9-15-12(10)11/h5,7,9,11H,4,6,8H2,1-3H3,(H,16,17)
4.3 InChlKey
IPGXGELCTJPNDX-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)NC1CCCC2=C1N=CC=C2
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
