3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
60 62 0 1 0 0 0 0 0999 V2000
-1.8861 1.5515 2.0545 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2054 -1.0535 1.3861 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4752 -0.6555 -1.3492 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1485 1.8116 0.5356 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0208 0.1766 -0.1867 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4894 -4.8156 -0.1662 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5553 2.6483 -0.1892 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4768 1.5292 -0.2408 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4854 1.6319 0.8903 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3250 2.5837 -0.6167 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9066 1.2815 1.4040 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3611 2.5224 1.1221 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8741 4.0335 -0.1925 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5432 2.5868 -1.3712 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1852 1.7002 -1.5144 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1106 0.7695 0.6512 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2594 0.9893 -0.7309 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9640 -0.8135 -0.3354 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1162 0.0879 1.3515 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3912 0.4944 -1.3930 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2448 -0.3890 0.6851 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3808 -0.1883 -0.6862 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4999 -2.2193 -0.2760 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9015 -2.8473 -1.4410 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5844 -2.8673 0.9430 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3870 -4.1405 -1.3331 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0842 -4.1596 0.9444 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0633 -2.4681 1.4995 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5978 0.2192 -1.4446 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9753 1.6192 -1.2095 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9150 3.4196 -0.2194 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4916 3.0220 -1.1880 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4862 0.4833 2.0267 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2168 2.1024 2.0616 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7324 1.5068 1.2925 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8015 2.8468 2.0037 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2439 3.1739 1.0848 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3462 4.2118 -1.1346 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1652 4.1579 0.6321 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6207 4.8306 -0.0914 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0085 2.6134 -2.3271 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2365 3.4356 -1.3550 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1468 1.6735 -1.3480 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5592 0.9423 -2.0008 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6360 2.3208 -2.2975 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7048 0.0532 -0.9323 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4366 -0.6759 -1.2889 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2008 -0.7406 0.4471 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0155 -0.0731 2.4227 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5009 0.6434 -2.4648 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8460 -2.3586 -2.4073 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2775 -2.3947 1.8694 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7179 -4.6846 -2.2116 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1752 -4.7189 1.8698 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9078 -2.8519 2.0784 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1361 -2.7195 2.0240 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0750 -2.9372 0.5106 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3295 1.1291 -1.9907 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9728 0.4751 -0.4487 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3893 -0.2980 -1.9938 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 2 0 0 0 0
2 21 1 0 0 0 0
2 28 1 0 0 0 0
3 22 1 0 0 0 0
3 29 1 0 0 0 0
4 9 1 0 0 0 0
4 10 1 0 0 0 0
4 11 1 0 0 0 0
5 8 1 0 0 0 0
5 18 1 0 0 0 0
5 46 1 0 0 0 0
6 26 2 0 0 0 0
6 27 1 0 0 0 0
7 8 1 0 0 0 0
7 12 1 0 0 0 0
7 13 1 0 0 0 0
7 14 1 0 0 0 0
8 9 1 0 0 0 0
8 30 1 0 0 0 0
10 15 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 16 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
15 17 1 0 0 0 0
15 44 1 0 0 0 0
15 45 1 0 0 0 0
16 17 1 0 0 0 0
16 19 2 0 0 0 0
17 20 2 0 0 0 0
18 23 1 0 0 0 0
18 47 1 0 0 0 0
18 48 1 0 0 0 0
19 21 1 0 0 0 0
19 49 1 0 0 0 0
20 22 1 0 0 0 0
20 50 1 0 0 0 0
21 22 2 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
24 26 1 0 0 0 0
24 51 1 0 0 0 0
25 27 2 0 0 0 0
25 52 1 0 0 0 0
26 53 1 0 0 0 0
27 54 1 0 0 0 0
28 55 1 0 0 0 0
28 56 1 0 0 0 0
28 57 1 0 0 0 0
29 58 1 0 0 0 0
29 59 1 0 0 0 0
29 60 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3,3-dimethyl-2-(pyridin-4-ylmethylamino)butan-1-one
4.2 InChl
InChI=1S/C23H31N3O3/c1-23(2,3)21(25-14-16-6-9-24-10-7-16)22(27)26-11-8-17-12-19(28-4)20(29-5)13-18(17)15-26/h6-7,9-10,12-13,21,25H,8,11,14-15H2,1-5H3/t21-/m1/s1
4.3 InChlKey
COFVZFLCAOUMJT-OAQYLSRUSA-N
4.4 Canonical SMILES
CC(C)(C)C(C(=O)N1CCC2=CC(=C(C=C2C1)OC)OC)NCC3=CC=NC=C3
4.5 lsomeric SMILES
CC(C)(C)[C@@H](C(=O)N1CCC2=CC(=C(C=C2C1)OC)OC)NCC3=CC=NC=C3
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
