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
-1.1960 1.9332 0.4148 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9640 0.6543 1.1129 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6249 2.1644 0.1879 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1656 1.1140 -0.7898 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7224 -0.5183 0.5063 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5549 0.4416 1.1469 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7942 -0.2888 -0.3796 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1147 0.2867 -0.2623 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8236 3.5727 -0.3676 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4277 -1.8414 0.8736 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5010 -1.3715 -0.9239 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6087 0.0887 -0.2373 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1447 -2.9120 0.3363 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1763 -2.6779 -0.5669 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4442 1.1945 -0.2944 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1250 -1.1963 -0.1580 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8269 1.0113 -0.2716 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5075 -1.3796 -0.1351 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3584 -0.2757 -0.1920 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3180 0.7615 2.1473 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1629 2.0978 1.1432 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7677 1.2880 -1.7983 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2577 1.2053 -0.8423 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8009 2.6950 0.9658 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8170 -0.4288 1.7601 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0334 1.2969 1.6448 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8925 1.1640 -0.8827 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6607 -0.5636 -0.7854 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2894 3.7129 -1.3142 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8860 3.7685 -0.5493 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4628 4.3286 0.3388 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6416 -2.0604 1.5906 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3131 -1.1988 -1.6257 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8981 -3.9292 0.6271 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7318 -3.5109 -0.9872 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0399 2.2011 -0.3544 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4705 -2.0622 -0.1110 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4894 1.8708 -0.3152 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9215 -2.3817 -0.0724 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4349 -0.4184 -0.1739 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 3 1 0 0 0 0
1 24 1 0 0 0 0
2 5 1 0 0 0 0
2 6 1 0 0 0 0
2 20 1 0 0 0 0
3 4 1 0 0 0 0
3 9 1 0 0 0 0
3 21 1 0 0 0 0
4 7 1 0 0 0 0
4 22 1 0 0 0 0
4 23 1 0 0 0 0
5 7 1 0 0 0 0
5 10 2 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 11 2 0 0 0 0
8 12 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 13 1 0 0 0 0
10 32 1 0 0 0 0
11 14 1 0 0 0 0
11 33 1 0 0 0 0
12 15 2 0 0 0 0
12 16 1 0 0 0 0
13 14 2 0 0 0 0
13 34 1 0 0 0 0
14 35 1 0 0 0 0
15 17 1 0 0 0 0
15 36 1 0 0 0 0
16 18 2 0 0 0 0
16 37 1 0 0 0 0
17 19 2 0 0 0 0
17 38 1 0 0 0 0
18 19 1 0 0 0 0
18 39 1 0 0 0 0
19 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,3S)-3-methyl-1-(2-phenylethyl)-1,2,3,4-tetrahydroisoquinoline
4.2 InChl
InChI=1S/C18H21N/c1-14-13-16-9-5-6-10-17(16)18(19-14)12-11-15-7-3-2-4-8-15/h2-10,14,18-19H,11-13H2,1H3/t14-,18+/m0/s1
4.3 InChlKey
GWHXMUJKGXTFTL-KBXCAEBGSA-N
4.4 Canonical SMILES
C[C@H]1CC2=CC=CC=C2[C@H](N1)CCC3=CC=CC=C3
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
