3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
68 71 0 1 0 0 0 0 0999 V2000
-3.5772 2.4222 -1.6000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6402 4.6409 -0.2188 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1633 -2.2279 -0.7130 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1652 -1.0170 0.9704 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1939 -3.5423 -0.1910 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7235 -0.0613 0.0676 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2567 -0.2379 -0.0472 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5046 1.0687 -0.1356 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2518 1.2377 0.5240 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2532 2.0705 1.3217 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0282 2.1973 0.5507 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2778 -1.0782 1.1204 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7046 1.1553 -0.8528 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5513 -1.1267 -0.3253 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7574 3.3902 0.5291 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5853 -1.7294 0.7728 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4200 2.3524 -0.8839 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9486 3.4670 -0.1919 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0071 -0.9285 -0.2796 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7853 -1.0680 1.0339 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5999 -2.9966 0.1897 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9999 -1.6735 0.7117 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7169 -1.2392 0.8803 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6788 -0.4298 -1.3958 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8144 -3.6021 -0.1324 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0144 -2.9406 0.1285 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0983 -1.0511 0.9242 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0602 -0.2416 -1.3520 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7699 -0.5522 -0.1921 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9913 1.2385 -2.2795 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6229 4.8375 0.7962 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2468 -0.3525 -0.1452 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6294 1.0423 0.3439 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0628 0.2740 1.5679 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7133 -3.2981 -1.4968 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1056 -0.7819 -0.9903 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5561 1.7799 -0.3805 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1508 1.0835 1.1275 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6871 3.0566 1.5224 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0410 1.5973 2.2877 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3853 -0.4800 2.0351 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4359 -1.8684 1.3891 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0169 0.2663 -1.3897 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3944 4.2616 1.0684 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7183 -0.0994 1.5170 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6718 -3.5214 -0.0207 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2029 -1.6277 1.7557 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1349 -0.1838 -2.3041 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8183 -4.5893 -0.5865 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6396 -1.2952 1.8345 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5715 0.1495 -2.2277 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9310 1.4738 -2.7902 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2071 0.4225 -1.5834 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2746 0.9468 -3.0548 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0953 5.8098 0.6322 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1558 4.8371 1.7862 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3924 4.0607 0.7437 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7061 -1.1054 0.5075 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6791 -0.5204 -1.1396 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2229 1.8179 -0.3139 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7185 1.1498 0.3643 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2500 1.2252 1.3550 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0832 0.6501 1.6962 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5449 0.9849 0.9174 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6171 0.2218 2.5671 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6627 -3.8319 -1.5934 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0224 -3.6709 -2.2595 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8959 -2.2290 -1.6457 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 30 1 0 0 0 0
2 18 1 0 0 0 0
2 31 1 0 0 0 0
3 14 2 0 0 0 0
4 22 1 0 0 0 0
4 34 1 0 0 0 0
5 26 1 0 0 0 0
5 35 1 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 14 1 0 0 0 0
7 8 1 0 0 0 0
7 12 1 0 0 0 0
7 36 1 0 0 0 0
8 11 1 0 0 0 0
8 13 2 0 0 0 0
9 10 1 0 0 0 0
9 37 1 0 0 0 0
9 38 1 0 0 0 0
10 11 1 0 0 0 0
10 39 1 0 0 0 0
10 40 1 0 0 0 0
11 15 2 0 0 0 0
12 16 1 0 0 0 0
12 41 1 0 0 0 0
12 42 1 0 0 0 0
13 17 1 0 0 0 0
13 43 1 0 0 0 0
14 19 1 0 0 0 0
15 18 1 0 0 0 0
15 44 1 0 0 0 0
16 20 2 0 0 0 0
16 21 1 0 0 0 0
17 18 2 0 0 0 0
19 23 2 0 0 0 0
19 24 1 0 0 0 0
20 22 1 0 0 0 0
20 45 1 0 0 0 0
21 25 2 0 0 0 0
21 46 1 0 0 0 0
22 26 2 0 0 0 0
23 27 1 0 0 0 0
23 47 1 0 0 0 0
24 28 2 0 0 0 0
24 48 1 0 0 0 0
25 26 1 0 0 0 0
25 49 1 0 0 0 0
27 29 2 0 0 0 0
27 50 1 0 0 0 0
28 29 1 0 0 0 0
28 51 1 0 0 0 0
29 32 1 0 0 0 0
30 52 1 0 0 0 0
30 53 1 0 0 0 0
30 54 1 0 0 0 0
31 55 1 0 0 0 0
31 56 1 0 0 0 0
31 57 1 0 0 0 0
32 33 1 0 0 0 0
32 58 1 0 0 0 0
32 59 1 0 0 0 0
33 60 1 0 0 0 0
33 61 1 0 0 0 0
33 62 1 0 0 0 0
34 63 1 0 0 0 0
34 64 1 0 0 0 0
34 65 1 0 0 0 0
35 66 1 0 0 0 0
35 67 1 0 0 0 0
35 68 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1S)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(4-ethylphenyl)methanone
4.2 InChl
InChI=1S/C29H33NO5/c1-6-19-7-10-21(11-8-19)29(31)30-14-13-22-17-27(34-4)28(35-5)18-23(22)24(30)15-20-9-12-25(32-2)26(16-20)33-3/h7-12,16-18,24H,6,13-15H2,1-5H3/t24-/m0/s1
4.3 InChlKey
NVLAJEFUELHHLW-DEOSSOPVSA-N
4.4 Canonical SMILES
CCC1=CC=C(C=C1)C(=O)N2CCC3=CC(=C(C=C3[C@@H]2CC4=CC(=C(C=C4)OC)OC)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
