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
-2.4624 1.7161 0.1573 S 0 0 0 0 0 0 0 0 0 0 0 0
3.4465 -0.9258 -0.2943 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7662 -1.4483 -0.1810 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9862 -0.9210 0.0988 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6536 0.4062 -0.2908 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5101 -0.7124 -0.0308 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0756 0.6089 0.0231 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2915 0.9239 -0.0264 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5603 -1.7021 -0.1223 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9926 0.6161 0.3951 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1854 -0.1662 -0.1336 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8012 2.2405 0.0220 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9534 -3.1399 -0.1730 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5499 0.1018 -0.1897 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1722 2.4767 -0.0356 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0473 1.4054 -0.1419 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9339 -1.4798 0.9234 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3468 -1.7188 -0.5592 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2189 -1.1986 1.1344 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7850 0.4451 -1.3790 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8979 0.6125 1.4867 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4469 1.5665 0.0944 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6889 -0.1839 0.1209 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1365 3.0968 0.1043 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5457 -3.4098 0.7071 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5341 -3.3467 -1.0775 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0699 -3.7871 -0.1888 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5529 3.4926 0.0018 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1176 1.5876 -0.1883 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1126 -1.8852 1.5227 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4794 -0.7243 1.4978 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6210 -2.2944 0.6786 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 7 1 0 0 0 0
2 14 1 0 0 0 0
2 17 1 0 0 0 0
3 9 1 0 0 0 0
3 11 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 18 1 0 0 0 0
4 19 1 0 0 0 0
5 10 1 0 0 0 0
5 20 1 0 0 0 0
6 7 1 0 0 0 0
6 9 2 0 0 0 0
7 8 2 0 0 0 0
8 11 1 0 0 0 0
8 12 1 0 0 0 0
9 13 1 0 0 0 0
10 21 1 0 0 0 0
10 22 1 0 0 0 0
10 23 1 0 0 0 0
11 14 1 0 0 0 0
12 15 2 0 0 0 0
12 24 1 0 0 0 0
13 25 1 0 0 0 0
13 26 1 0 0 0 0
13 27 1 0 0 0 0
14 16 2 0 0 0 0
15 16 1 0 0 0 0
15 28 1 0 0 0 0
16 29 1 0 0 0 0
17 30 1 0 0 0 0
17 31 1 0 0 0 0
17 32 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R)-6-methoxy-2,4-dimethyl-2,3-dihydrothieno[3,2-c]quinoline
4.2 InChl
InChI=1S/C14H15NOS/c1-8-7-11-9(2)15-13-10(14(11)17-8)5-4-6-12(13)16-3/h4-6,8H,7H2,1-3H3/t8-/m1/s1
4.3 InChlKey
YYPPVHYJGCMWKH-MRVPVSSYSA-N
4.4 Canonical SMILES
C[C@@H]1CC2=C(N=C3C(=C2S1)C=CC=C3OC)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
