3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 42 0 1 0 0 0 0 0999 V2000
-0.9837 1.9394 1.0384 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2635 2.4235 -0.4000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8112 1.9997 -1.0855 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3501 -2.8822 0.0410 N 0 0 2 0 0 0 0 0 0 0 0 0
0.2986 -0.6344 1.1060 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5688 -2.1460 1.2933 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9840 -0.3674 0.3361 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0659 -2.8092 -0.3534 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6091 -1.3993 -0.3873 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5131 0.0743 0.5162 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5454 0.9194 0.3265 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7895 -1.1302 -1.0948 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7725 -4.2757 0.1751 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7134 1.1771 -0.3901 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1818 1.0335 1.2676 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9401 -0.2457 -0.7675 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3348 0.1533 -1.1002 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2926 1.6821 0.7280 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0510 0.4027 -1.3072 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7274 1.3665 -0.5594 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2180 2.7188 0.6174 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1444 -0.2673 2.1307 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5962 -2.2925 1.6525 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0965 -2.5413 2.0746 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6924 -3.3937 0.3339 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1678 -3.2436 -1.3559 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2923 -1.9227 -1.6437 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2179 -4.8041 0.9590 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8409 -4.3314 0.4115 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6320 -4.8126 -0.7695 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8594 1.2868 2.2735 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4246 -0.9744 -1.3837 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2483 0.3452 -1.6567 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8160 2.4313 1.3158 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3768 0.1514 -2.3131 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4300 1.5936 1.7538 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7672 2.6225 1.6102 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0853 2.0564 0.5330 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5525 3.7513 0.4842 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9705 1.6589 -1.9824 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 36 1 0 0 0 0
2 14 1 0 0 0 0
2 21 1 0 0 0 0
3 20 1 0 0 0 0
3 40 1 0 0 0 0
4 6 1 0 0 0 0
4 8 1 0 0 0 0
4 13 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 10 1 0 0 0 0
5 22 1 0 0 0 0
6 23 1 0 0 0 0
6 24 1 0 0 0 0
7 9 2 0 0 0 0
7 11 1 0 0 0 0
8 9 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 12 1 0 0 0 0
10 15 2 0 0 0 0
10 16 1 0 0 0 0
11 14 2 0 0 0 0
12 17 2 0 0 0 0
12 27 1 0 0 0 0
13 28 1 0 0 0 0
13 29 1 0 0 0 0
13 30 1 0 0 0 0
14 17 1 0 0 0 0
15 18 1 0 0 0 0
15 31 1 0 0 0 0
16 19 2 0 0 0 0
16 32 1 0 0 0 0
17 33 1 0 0 0 0
18 20 2 0 0 0 0
18 34 1 0 0 0 0
19 20 1 0 0 0 0
19 35 1 0 0 0 0
21 37 1 0 0 0 0
21 38 1 0 0 0 0
21 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4S)-4-(4-hydroxyphenyl)-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-5-ol
4.2 InChl
InChI=1S/C17H19NO3/c1-18-9-12-5-8-15(21-2)17(20)16(12)14(10-18)11-3-6-13(19)7-4-11/h3-8,14,19-20H,9-10H2,1-2H3/t14-/m0/s1
4.3 InChlKey
YKBSLDJRMFMWHQ-AWEZNQCLSA-N
4.4 Canonical SMILES
CN1C[C@H](C2=C(C1)C=CC(=C2O)OC)C3=CC=C(C=C3)O
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
