3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
32 34 0 1 0 0 0 0 0999 V2000
2.5797 1.0716 0.0858 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5768 -1.0629 0.0083 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7365 0.2157 0.3081 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5309 -1.1336 -0.3881 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2552 -1.8039 0.1221 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0840 -0.8542 0.0729 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2987 0.5325 0.0815 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9867 0.9128 -0.2179 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2245 -1.3646 0.0625 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1830 1.3758 0.0262 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1244 0.8578 0.0023 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3388 -0.5333 0.0250 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2463 1.6969 -0.0423 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6332 -0.2194 -0.0336 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5235 1.1557 -0.0609 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9872 -0.8468 -0.0520 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8528 0.0543 1.3872 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3886 -1.7931 -0.2118 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4545 -0.9869 -1.4741 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3945 -2.1329 1.1590 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0507 -2.6908 -0.4889 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6798 2.0741 0.1988 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1421 1.8696 0.2926 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8758 0.2948 -0.0555 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9062 1.1213 -1.2907 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3696 -2.4443 0.0786 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3328 2.4549 0.0084 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1304 2.7782 -0.0617 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3952 1.7997 -0.0949 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5676 -0.5257 0.8188 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5245 -0.5666 -0.9636 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9151 -1.9391 -0.0251 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
1 7 1 0 0 0 0
1 22 1 0 0 0 0
2 12 1 0 0 0 0
2 14 2 0 0 0 0
3 4 1 0 0 0 0
3 8 1 0 0 0 0
3 17 1 0 0 0 0
4 5 1 0 0 0 0
4 18 1 0 0 0 0
4 19 1 0 0 0 0
5 6 1 0 0 0 0
5 20 1 0 0 0 0
5 21 1 0 0 0 0
6 7 2 0 0 0 0
6 9 1 0 0 0 0
7 10 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 12 2 0 0 0 0
9 26 1 0 0 0 0
10 11 2 0 0 0 0
10 27 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
13 15 2 0 0 0 0
13 28 1 0 0 0 0
14 15 1 0 0 0 0
14 16 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
4. 国际命名与标识
4.1 IUPAC Name
(7R)-2,7-dimethyl-6,7,8,9-tetrahydropyrido[2,3-g]quinoline
4.2 InChl
InChI=1S/C14H16N2/c1-9-3-5-11-8-14-12(7-13(11)15-9)6-4-10(2)16-14/h3,5,7-8,10,16H,4,6H2,1-2H3/t10-/m1/s1
4.3 InChlKey
QQMSRMBHUGVQAC-SNVBAGLBSA-N
4.4 Canonical SMILES
C[C@@H]1CCC2=C(N1)C=C3C=CC(=NC3=C2)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
