3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 48 0 1 0 0 0 0 0999 V2000
3.4217 -2.4305 -0.4455 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1189 -0.3691 0.3166 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5841 -1.1319 -0.5176 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8565 1.9931 -0.3691 N 0 0 1 0 0 0 0 0 0 0 0 0
-0.4612 0.5706 -0.2679 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0336 0.3365 -0.1220 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1500 2.8281 0.6103 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3738 2.7728 0.4804 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8952 1.3753 0.2737 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2231 -0.0855 0.8949 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5661 -0.9407 -0.3599 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7176 2.5064 -1.7324 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2677 1.1243 0.4134 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6472 -0.3633 0.5192 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9315 -1.1816 -0.2101 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7817 -0.1497 0.1769 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6230 0.6000 0.7533 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9822 -1.5829 -0.0599 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9484 0.3408 0.4044 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3077 -1.8420 -0.4088 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2908 -0.8803 -0.1766 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4675 -3.3272 0.6625 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9341 -0.1633 -0.8359 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7638 0.0679 -1.1987 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4339 2.5221 1.6244 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4863 3.8696 0.5307 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8188 3.2025 1.3861 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6961 3.3887 -0.3684 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1823 0.5056 1.8181 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7582 -1.0407 1.1764 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9096 -1.7532 -0.6644 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0384 3.5528 -1.7841 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3707 1.9503 -2.4145 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3059 2.4411 -2.1157 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9385 1.9299 0.7037 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3710 1.5531 1.2101 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2246 -2.3388 -0.2480 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7050 1.0981 0.5915 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5680 -2.7946 -0.8619 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8857 -4.2768 0.3177 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4603 -3.5085 1.0508 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1098 -2.9290 1.4544 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8749 0.8786 -1.1661 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6307 -0.8328 -1.6469 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9701 -0.3869 -0.5670 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1272 -0.3586 -0.2867 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 22 1 0 0 0 0
2 16 1 0 0 0 0
2 23 1 0 0 0 0
3 21 1 0 0 0 0
3 46 1 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
4 12 1 0 0 0 0
5 6 1 0 0 0 0
5 10 1 0 0 0 0
5 24 1 0 0 0 0
6 9 1 0 0 0 0
6 11 2 0 0 0 0
7 8 1 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
8 9 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 13 2 0 0 0 0
10 14 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 15 1 0 0 0 0
11 31 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 16 1 0 0 0 0
13 35 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 36 1 0 0 0 0
18 20 2 0 0 0 0
18 37 1 0 0 0 0
19 21 2 0 0 0 0
19 38 1 0 0 0 0
20 21 1 0 0 0 0
20 39 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
23 43 1 0 0 0 0
23 44 1 0 0 0 0
23 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[[(1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenol
4.2 InChl
InChI=1S/C19H23NO3/c1-20-9-8-14-11-18(22-2)19(23-3)12-16(14)17(20)10-13-4-6-15(21)7-5-13/h4-7,11-12,17,21H,8-10H2,1-3H3/t17-/m1/s1
4.3 InChlKey
ZBKFZIUKXTWQTP-QGZVFWFLSA-N
4.4 Canonical SMILES
CN1CCC2=CC(=C(C=C2C1CC3=CC=C(C=C3)O)OC)OC
4.5 lsomeric SMILES
CN1CCC2=CC(=C(C=C2[C@H]1CC3=CC=C(C=C3)O)OC)OC
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
