3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 49 0 1 0 0 0 0 0999 V2000
0.8800 0.5640 1.5077 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4613 3.0799 0.5704 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9972 -0.9166 -0.2203 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8726 -1.3373 0.5390 N 0 3 0 0 0 0 0 0 0 0 0 0
-1.3246 -0.9948 0.4729 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7531 -0.3109 -0.2224 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0227 0.4273 0.0432 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0290 0.2767 -1.4250 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5437 -1.9564 -0.4375 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8285 1.0322 -0.9330 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2988 -1.2934 2.0188 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2127 -2.7415 0.0281 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0878 1.1163 0.5460 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9284 -1.6801 -0.3796 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5107 2.3072 -1.4109 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3915 2.3944 0.0768 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4037 2.9868 -0.9031 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4955 -0.7745 -1.2699 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7157 -2.3317 0.5641 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8654 -0.5176 -1.2162 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0857 -2.0748 0.6179 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6606 -1.1676 -0.2722 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2309 3.9124 1.7053 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9879 -1.1674 1.4985 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0131 0.4855 0.4871 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6804 -0.8136 -0.5184 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7122 0.9536 -1.9512 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7243 -0.4978 -2.1366 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8803 -1.8891 -1.4800 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6906 -3.0007 -0.1403 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3788 -1.4615 2.0718 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7627 -2.0814 2.5564 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0426 -0.3087 2.4214 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9833 -2.7951 -1.0388 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6447 -3.4740 0.6079 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2830 -2.9147 0.1814 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1261 2.7817 -2.1704 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1688 3.9807 -1.2743 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8980 -0.2807 -2.0314 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2786 -3.0376 1.2648 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3602 -0.0196 2.0805 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3018 0.1872 -1.9189 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6996 -2.5833 1.3562 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8684 3.3199 2.5513 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5112 4.7004 1.4624 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1790 4.3790 1.9860 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2223 -0.2647 -0.9063 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 41 1 0 0 0 0
2 16 1 0 0 0 0
2 23 1 0 0 0 0
3 22 1 0 0 0 0
3 47 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 11 1 0 0 0 0
4 12 1 0 0 0 0
5 7 1 0 0 0 0
5 9 1 0 0 0 0
5 24 1 0 0 0 0
6 8 1 0 0 0 0
6 25 1 0 0 0 0
6 26 1 0 0 0 0
7 10 2 0 0 0 0
7 13 1 0 0 0 0
8 10 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 14 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 15 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 16 2 0 0 0 0
14 18 2 0 0 0 0
14 19 1 0 0 0 0
15 17 2 0 0 0 0
15 37 1 0 0 0 0
16 17 1 0 0 0 0
17 38 1 0 0 0 0
18 20 1 0 0 0 0
18 39 1 0 0 0 0
19 21 2 0 0 0 0
19 40 1 0 0 0 0
20 22 2 0 0 0 0
20 42 1 0 0 0 0
21 22 1 0 0 0 0
21 43 1 0 0 0 0
23 44 1 0 0 0 0
23 45 1 0 0 0 0
23 46 1 0 0 0 0
M CHG 1 4 1
4. 国际命名与标识
4.1 IUPAC Name
(1S)-1-[(4-hydroxyphenyl)methyl]-7-methoxy-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-8-ol
4.2 InChl
InChI=1S/C19H23NO3/c1-20(2)11-10-14-6-9-17(23-3)19(22)18(14)16(20)12-13-4-7-15(21)8-5-13/h4-9,16H,10-12H2,1-3H3,(H-,21,22)/p+1/t16-/m0/s1
4.3 InChlKey
POJZOQWVMMYVBU-INIZCTEOSA-O
4.4 Canonical SMILES
C[N+]1(CCC2=C(C1CC3=CC=C(C=C3)O)C(=C(C=C2)OC)O)C
4.5 lsomeric SMILES
C[N+]1(CCC2=C([C@@H]1CC3=CC=C(C=C3)O)C(=C(C=C2)OC)O)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
