3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
33 34 0 1 0 0 0 0 0999 V2000
-1.5913 -2.6225 0.9342 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3317 1.1323 -0.3753 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2735 -1.6417 -0.2459 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7335 0.5292 -0.5763 N 0 0 1 0 0 0 0 0 0 0 0 0
-1.5726 1.3397 -0.1496 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6293 -1.6153 -0.0746 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8399 -0.7122 0.1904 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2831 0.5295 -0.1836 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3124 -0.8755 -0.1049 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7178 2.0165 1.2260 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9541 1.1893 -0.2727 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9926 1.2671 -0.5708 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8960 -1.5904 -0.1369 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1462 0.4670 -0.2894 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1171 -0.9223 -0.2221 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9540 1.5092 0.8515 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4605 2.1341 -0.9007 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7513 -2.1106 -1.0466 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7402 -1.2706 -0.0999 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9540 -0.5182 1.2650 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5883 2.6786 1.2621 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8069 1.2863 2.0374 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8437 2.6387 1.4511 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9858 2.2753 -0.3306 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8969 2.2059 -1.1272 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3472 1.4936 0.4404 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7723 0.6850 -1.0750 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8855 -2.6777 -0.1031 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4320 -3.1096 0.8935 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0191 -1.0257 -0.3489 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1552 0.6300 1.4717 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3223 2.2168 1.3977 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9042 1.9971 0.6178 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 29 1 0 0 0 0
2 14 1 0 0 0 0
2 16 1 0 0 0 0
3 15 1 0 0 0 0
3 30 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 8 1 0 0 0 0
5 10 1 0 0 0 0
5 17 1 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 18 1 0 0 0 0
7 19 1 0 0 0 0
7 20 1 0 0 0 0
8 9 1 0 0 0 0
8 11 2 0 0 0 0
9 13 2 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
11 24 1 0 0 0 0
12 25 1 0 0 0 0
12 26 1 0 0 0 0
12 27 1 0 0 0 0
13 15 1 0 0 0 0
13 28 1 0 0 0 0
14 15 2 0 0 0 0
16 31 1 0 0 0 0
16 32 1 0 0 0 0
16 33 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,4R)-7-methoxy-1,2-dimethyl-3,4-dihydro-1H-isoquinoline-4,6-diol
4.2 InChl
InChI=1S/C12H17NO3/c1-7-8-5-12(16-3)10(14)4-9(8)11(15)6-13(7)2/h4-5,7,11,14-15H,6H2,1-3H3/t7-,11-/m0/s1
4.3 InChlKey
QYKJYRWPFATDSA-CPCISQLKSA-N
4.4 Canonical SMILES
C[C@H]1C2=CC(=C(C=C2[C@H](CN1C)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
