3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 45 0 1 0 0 0 0 0999 V2000
5.2362 0.7862 0.4453 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4345 2.7953 -0.2085 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4835 0.9574 -0.4850 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5919 -1.8518 -0.4651 N 0 0 2 0 0 0 0 0 0 0 0 0
-0.2778 -0.4191 -0.2680 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2004 -0.1132 -0.0886 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1502 -2.7078 0.4687 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6698 -2.5605 0.3637 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1146 -1.1260 0.2521 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0853 0.1179 0.9247 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4104 -2.2676 -1.8563 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6634 1.2039 -0.2392 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4697 -0.8094 0.4247 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5194 0.3409 0.5498 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0119 1.5093 -0.0571 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9144 0.5033 0.2752 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9171 1.5751 0.0465 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4416 -0.6883 0.7092 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2519 1.7825 -0.3015 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7764 -0.4809 0.3611 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1815 0.7544 -0.1442 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0718 0.6982 -0.7075 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5996 0.1251 -1.1685 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1266 -3.7591 0.3185 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1607 -2.4840 1.4962 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0346 -3.1027 -0.5175 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1288 -3.0214 1.2467 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6768 1.0771 1.2723 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0200 -0.5282 1.8088 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6119 -2.1215 -2.2203 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0864 -1.7055 -2.5106 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6719 -3.3245 -1.9792 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9660 1.9973 -0.4998 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1815 -1.5940 0.6722 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2014 2.3824 -0.0830 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1407 -1.6537 1.1065 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5545 2.7492 -0.6949 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4961 -1.2851 0.4868 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3858 2.8340 -0.0095 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0854 0.9899 -0.4188 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7231 1.3759 -1.4932 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0970 -0.3297 -1.0827 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5846 1.8664 -0.8160 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 22 1 0 0 0 0
2 15 1 0 0 0 0
2 39 1 0 0 0 0
3 21 1 0 0 0 0
3 43 1 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
4 11 1 0 0 0 0
5 6 1 0 0 0 0
5 10 1 0 0 0 0
5 23 1 0 0 0 0
6 9 1 0 0 0 0
6 12 2 0 0 0 0
7 8 1 0 0 0 0
7 24 1 0 0 0 0
7 25 1 0 0 0 0
8 9 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
9 13 2 0 0 0 0
10 14 1 0 0 0 0
10 28 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
13 16 1 0 0 0 0
13 34 1 0 0 0 0
14 17 2 0 0 0 0
14 18 1 0 0 0 0
15 16 2 0 0 0 0
17 19 1 0 0 0 0
17 35 1 0 0 0 0
18 20 2 0 0 0 0
18 36 1 0 0 0 0
19 21 2 0 0 0 0
19 37 1 0 0 0 0
20 21 1 0 0 0 0
20 38 1 0 0 0 0
22 40 1 0 0 0 0
22 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
1-[(4-hydroxyphenyl)methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol
4.2 InChl
InChI=1S/C18H21NO3/c1-19-8-7-13-10-18(22-2)17(21)11-15(13)16(19)9-12-3-5-14(20)6-4-12/h3-6,10-11,16,20-21H,7-9H2,1-2H3
4.3 InChlKey
BOKVLBSSPUTWLV-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1CCC2=CC(=C(C=C2C1CC3=CC=C(C=C3)O)O)OC
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
