3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 57 0 1 0 0 0 0 0999 V2000
3.3160 -1.6722 1.8465 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3706 -2.1300 -0.6803 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4470 2.9267 -0.8476 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3114 2.0055 1.2365 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5959 1.9899 0.0300 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6027 0.9050 -0.0940 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1463 0.6914 -1.3671 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5528 1.1868 0.9767 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6740 1.5466 -2.5050 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3679 2.9464 -1.9892 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6196 3.4456 1.6248 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0582 -1.1246 0.2434 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8785 -2.2442 -0.8114 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8321 -0.3158 0.5003 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9948 0.1117 0.9858 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7862 0.0488 1.7322 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4364 1.5885 -0.0123 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0686 -0.3411 -1.5590 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9333 -0.7076 1.4924 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5838 0.8323 -0.2520 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9284 -0.9065 0.7877 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4617 -1.1346 -0.4811 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3542 -1.6938 -2.1402 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9255 -3.3218 -0.2884 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4398 -1.2175 2.5974 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8584 -3.4152 -1.0260 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2041 1.6034 2.1105 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4354 1.6075 -3.2906 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7744 1.0920 -2.9371 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2884 3.4661 -1.6950 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9133 3.5338 -2.7944 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3038 4.0038 1.8192 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1776 3.9944 0.8581 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2231 3.4760 2.5398 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4192 -1.5608 1.1845 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8664 -0.4572 -0.0856 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8598 -2.7040 -0.9828 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6159 0.2518 1.9906 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0955 -0.2672 2.5085 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2666 2.4785 -0.6099 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4830 -0.5257 -2.5470 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1158 -1.5966 2.0901 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2772 1.1535 -1.0247 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3202 -1.3418 -2.0716 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9833 -0.8734 -2.5007 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3738 -2.4799 -2.9035 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9213 -4.1808 -0.9690 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8930 -2.9671 -0.2132 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2422 -3.6847 0.6951 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2323 -0.2400 3.0443 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3297 -1.1593 1.9627 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6291 -1.9357 3.3997 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3109 -3.3678 -1.9727 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2068 -3.7966 -0.2335 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7026 -4.1001 -1.1441 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
1 25 1 0 0 0 0
2 22 1 0 0 0 0
2 26 1 0 0 0 0
3 5 2 0 0 0 0
3 10 1 0 0 0 0
4 5 1 0 0 0 0
4 8 1 0 0 0 0
4 11 1 0 0 0 0
4 27 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
6 15 2 0 0 0 0
7 9 1 0 0 0 0
7 18 2 0 0 0 0
8 16 2 0 0 0 0
8 17 1 0 0 0 0
9 10 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 23 1 0 0 0 0
13 24 1 0 0 0 0
13 37 1 0 0 0 0
14 19 2 0 0 0 0
14 20 1 0 0 0 0
15 21 1 0 0 0 0
15 38 1 0 0 0 0
16 19 1 0 0 0 0
16 39 1 0 0 0 0
17 20 2 0 0 0 0
17 40 1 0 0 0 0
18 22 1 0 0 0 0
18 41 1 0 0 0 0
19 42 1 0 0 0 0
20 43 1 0 0 0 0
21 22 2 0 0 0 0
23 44 1 0 0 0 0
23 45 1 0 0 0 0
23 46 1 0 0 0 0
24 47 1 0 0 0 0
24 48 1 0 0 0 0
24 49 1 0 0 0 0
25 50 1 0 0 0 0
25 51 1 0 0 0 0
25 52 1 0 0 0 0
26 53 1 0 0 0 0
26 54 1 0 0 0 0
26 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6,7-dimethoxy-1-[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]-3,4-dihydroisoquinoline
4.2 InChl
InChI=1S/C23H29NO2/c1-15(2)12-17-6-8-18(9-7-17)16(3)23-20-14-22(26-5)21(25-4)13-19(20)10-11-24-23/h6-9,13-16H,10-12H2,1-5H3/t16-/m0/s1
4.3 InChlKey
BZTQWDPAEGAWRE-INIZCTEOSA-N
4.4 Canonical SMILES
C[C@@H](C1=CC=C(C=C1)CC(C)C)C2=NCCC3=CC(=C(C=C32)OC)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
