3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 44 0 1 0 0 0 0 0999 V2000
1.9894 0.0974 0.0068 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1903 -0.0780 -1.3916 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1199 0.4742 0.8575 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4309 1.7809 -0.2218 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5563 0.5794 0.7934 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1805 -0.7598 0.3862 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9850 1.6748 -0.1827 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6631 -0.6220 0.1387 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2172 0.6358 -0.1733 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4819 -1.7596 0.1813 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4947 0.7273 2.1592 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5997 0.7272 -0.3898 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6491 0.1454 -0.2727 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8513 -1.6506 -0.0519 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4106 -0.4075 -0.3327 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8518 -0.2323 -1.0883 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2526 -0.2272 -0.5604 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9992 0.9476 -0.5907 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8010 -1.3969 -0.0415 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3043 0.9526 -0.0985 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1062 -1.3918 0.4507 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8578 -0.2169 0.4221 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9330 0.8446 1.7920 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0037 -1.4907 1.1859 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7394 -1.1732 -0.5262 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5650 2.6398 0.1243 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6302 1.4903 -1.2016 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8525 2.6541 -0.5154 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0555 -2.7349 0.4018 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0905 0.0088 2.8787 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2344 1.7427 2.4737 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5821 0.6350 2.1502 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0568 1.6891 -0.6122 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4815 -2.5342 -0.0120 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4786 -0.3198 -0.5095 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7376 0.5062 -1.8910 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5914 -1.2207 -1.4861 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5777 1.8652 -0.9920 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2242 -2.3173 -0.0122 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8894 1.8674 -0.1201 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5371 -2.3023 0.8568 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8739 -0.2129 0.8057 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 16 1 0 0 0 0
2 13 2 0 0 0 0
3 5 1 0 0 0 0
3 11 1 0 0 0 0
3 13 1 0 0 0 0
4 7 1 0 0 0 0
4 9 1 0 0 0 0
4 28 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 23 1 0 0 0 0
6 8 1 0 0 0 0
6 24 1 0 0 0 0
6 25 1 0 0 0 0
7 26 1 0 0 0 0
7 27 1 0 0 0 0
8 9 1 0 0 0 0
8 10 2 0 0 0 0
9 12 2 0 0 0 0
10 14 1 0 0 0 0
10 29 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 15 1 0 0 0 0
12 33 1 0 0 0 0
14 15 2 0 0 0 0
14 34 1 0 0 0 0
15 35 1 0 0 0 0
16 17 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
18 20 1 0 0 0 0
18 38 1 0 0 0 0
19 21 2 0 0 0 0
19 39 1 0 0 0 0
20 22 2 0 0 0 0
20 40 1 0 0 0 0
21 22 1 0 0 0 0
21 41 1 0 0 0 0
22 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
benzyl N-methyl-N-[(3R)-1,2,3,4-tetrahydroquinolin-3-yl]carbamate
4.2 InChl
InChI=1S/C18H20N2O2/c1-20(18(21)22-13-14-7-3-2-4-8-14)16-11-15-9-5-6-10-17(15)19-12-16/h2-10,16,19H,11-13H2,1H3/t16-/m1/s1
4.3 InChlKey
CNRFRMQVMVEMAF-MRXNPFEDSA-N
4.4 Canonical SMILES
CN(C1CC2=CC=CC=C2NC1)C(=O)OCC3=CC=CC=C3
4.5 lsomeric SMILES
CN([C@@H]1CC2=CC=CC=C2NC1)C(=O)OCC3=CC=CC=C3
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
