3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
66 70 0 1 0 0 0 0 0999 V2000
-1.2896 -0.8882 2.1465 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5258 0.8877 2.5660 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1503 0.6630 0.0271 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4036 -0.6788 0.8259 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8925 -1.7495 1.6961 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6941 -3.0401 1.4927 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5220 -0.9756 -0.6123 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8382 -3.4116 0.0425 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7782 -2.4219 -0.9507 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6136 -1.9474 1.4983 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6137 0.5953 1.3743 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0890 -4.7429 -0.3178 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9435 -2.7871 -2.2950 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9677 1.6920 0.4616 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2544 -5.0933 -1.6571 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1794 -4.1162 -2.6458 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2982 2.0037 0.1378 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4985 -0.5024 1.6194 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9124 2.4261 -0.0805 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5620 3.0751 -0.7485 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3727 1.2756 0.6739 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1718 3.4797 -0.9520 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1513 1.1272 -1.3223 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4875 3.8032 -1.2848 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3031 -1.4347 0.9640 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9214 0.8213 1.7399 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8925 3.3868 -1.0724 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9528 0.2808 0.5492 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5301 -1.0431 0.4290 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1484 1.2130 1.2047 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6885 1.5991 0.3412 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9478 2.6527 -0.5303 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2509 2.3582 -1.4140 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5909 1.4866 -1.6839 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6348 0.0058 -2.2226 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0436 -1.4439 2.7396 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7063 -2.9002 1.8946 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2307 -3.8594 2.0553 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3271 -0.3729 -1.0422 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5792 -0.6597 -1.0751 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9304 -2.8853 1.9697 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8443 -1.9962 0.4272 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1561 -5.5145 0.4450 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8905 -2.0333 -3.0769 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4437 -6.1277 -1.9284 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3075 -4.3877 -3.6895 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1181 2.1853 0.1689 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2143 0.4453 1.3581 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3497 4.0505 -1.3739 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6667 4.6307 -1.9681 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0263 -2.4813 0.8785 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2999 1.5505 2.2525 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1188 4.2062 -1.7515 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1587 -1.7863 -0.0533 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4736 2.2423 1.3259 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5106 1.0280 0.7627 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3560 2.8365 -2.3952 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1878 2.1209 -1.3035 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5123 3.1032 -0.6543 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6723 1.8534 -2.7122 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2486 0.6169 -1.5728 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9806 2.2573 -1.0089 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7742 0.2687 -3.2781 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1723 -0.9321 -2.0433 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5646 -0.1872 -2.0963 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9723 2.9040 -0.7890 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 18 1 0 0 0 0
2 11 2 0 0 0 0
3 23 1 0 0 0 0
3 28 1 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
4 11 1 0 0 0 0
5 6 1 0 0 0 0
5 10 1 0 0 0 0
5 36 1 0 0 0 0
6 8 1 0 0 0 0
6 37 1 0 0 0 0
6 38 1 0 0 0 0
7 9 1 0 0 0 0
7 39 1 0 0 0 0
7 40 1 0 0 0 0
8 9 1 0 0 0 0
8 12 2 0 0 0 0
9 13 2 0 0 0 0
10 41 1 0 0 0 0
10 42 1 0 0 0 0
11 14 1 0 0 0 0
12 15 1 0 0 0 0
12 43 1 0 0 0 0
13 16 1 0 0 0 0
13 44 1 0 0 0 0
14 17 1 0 0 0 0
14 19 2 0 0 0 0
15 16 2 0 0 0 0
15 45 1 0 0 0 0
16 46 1 0 0 0 0
17 20 1 0 0 0 0
17 21 2 0 0 0 0
18 25 2 0 0 0 0
18 26 1 0 0 0 0
19 22 1 0 0 0 0
19 47 1 0 0 0 0
20 24 1 0 0 0 0
20 27 2 0 0 0 0
21 31 1 0 0 0 0
21 48 1 0 0 0 0
22 24 2 0 0 0 0
22 49 1 0 0 0 0
23 33 1 0 0 0 0
23 34 1 0 0 0 0
23 35 1 0 0 0 0
24 50 1 0 0 0 0
25 29 1 0 0 0 0
25 51 1 0 0 0 0
26 30 2 0 0 0 0
26 52 1 0 0 0 0
27 32 1 0 0 0 0
27 53 1 0 0 0 0
28 29 2 0 0 0 0
28 30 1 0 0 0 0
29 54 1 0 0 0 0
30 55 1 0 0 0 0
31 32 2 0 0 0 0
31 56 1 0 0 0 0
32 66 1 0 0 0 0
33 57 1 0 0 0 0
33 58 1 0 0 0 0
33 59 1 0 0 0 0
34 60 1 0 0 0 0
34 61 1 0 0 0 0
34 62 1 0 0 0 0
35 63 1 0 0 0 0
35 64 1 0 0 0 0
35 65 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[3-[[4-[(2-methylpropan-2-yl)oxy]phenoxy]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-naphthalen-1-ylmethanone
4.2 InChl
InChI=1S/C31H31NO3/c1-31(2,3)35-27-17-15-26(16-18-27)34-21-25-19-23-10-4-5-11-24(23)20-32(25)30(33)29-14-8-12-22-9-6-7-13-28(22)29/h4-18,25H,19-21H2,1-3H3
4.3 InChlKey
MOPAGKWBFUICQT-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)OC1=CC=C(C=C1)OCC2CC3=CC=CC=C3CN2C(=O)C4=CC=CC5=CC=CC=C54
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
