3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
67 70 0 1 0 0 0 0 0999 V2000
4.0161 3.4622 1.0038 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0021 3.3248 -1.7707 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4028 -0.4999 2.5060 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3711 0.2789 -0.8544 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0676 -5.4606 -1.3663 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7392 1.2513 0.3923 N 0 0 2 0 0 0 0 0 0 0 0 0
0.2990 -0.4902 1.5256 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6042 1.7538 1.2130 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8647 1.9664 -0.8832 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6267 2.1764 0.4066 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6210 1.7254 -1.7325 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6146 2.1598 -0.9990 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2119 0.6499 2.2143 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0128 1.3351 1.1176 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7807 2.6425 1.0601 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7593 2.5306 -1.7194 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0169 0.3373 0.6046 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9113 3.0257 0.3367 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9039 2.9607 -1.0525 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2439 0.7754 0.1063 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7200 -1.0255 0.6280 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5880 -0.9869 1.7266 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1740 -0.1493 -0.3684 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6501 -1.9500 0.1533 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9779 -2.1666 0.9123 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8772 -1.5120 -0.3448 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9798 2.4783 1.3746 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9095 3.2275 -3.1910 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3201 -2.3885 0.6042 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0018 -3.0519 0.4549 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6863 -3.4953 -0.1615 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3679 -4.1587 -0.3109 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7101 -4.3805 -0.6191 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2758 -0.7198 -1.3235 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4573 -5.6264 -1.6437 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9321 2.6480 1.7619 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0143 3.0424 -0.7187 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7255 1.6027 -1.4566 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7221 2.2876 -2.6686 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5288 0.6624 -1.9878 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0631 0.3055 2.8089 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5230 1.0174 2.9384 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4152 2.3571 1.0878 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8941 1.1135 2.1848 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8031 2.7123 2.1452 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6874 2.4702 -2.8005 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3167 -0.9231 0.8460 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4829 1.8357 0.0836 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7716 -1.3835 1.0193 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4185 -3.0111 0.1734 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5532 -2.2836 -0.6971 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5370 1.7474 2.0588 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3747 1.9716 0.4883 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8044 2.9818 1.8864 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8737 3.5485 -3.5989 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1522 3.9087 -3.5935 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7563 2.1927 -3.5160 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0938 -1.7064 0.9473 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0500 -2.9332 0.6972 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7458 -3.6067 -0.3649 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6041 -4.8487 -0.6593 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1751 -0.2025 -1.6735 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5872 -1.3917 -0.5165 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8655 -1.2635 -2.1813 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0347 -5.7852 -0.7266 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8497 -4.7979 -2.2433 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5603 -6.5342 -2.2473 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 27 1 0 0 0 0
2 19 1 0 0 0 0
2 28 1 0 0 0 0
3 22 2 0 0 0 0
4 23 1 0 0 0 0
4 34 1 0 0 0 0
5 33 1 0 0 0 0
5 35 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 14 1 0 0 0 0
7 13 1 0 0 0 0
7 22 1 0 0 0 0
7 47 1 0 0 0 0
8 10 1 0 0 0 0
8 13 1 0 0 0 0
8 36 1 0 0 0 0
9 11 1 0 0 0 0
9 37 1 0 0 0 0
9 38 1 0 0 0 0
10 12 1 0 0 0 0
10 15 2 0 0 0 0
11 12 1 0 0 0 0
11 39 1 0 0 0 0
11 40 1 0 0 0 0
12 16 2 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
14 17 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
15 18 1 0 0 0 0
15 45 1 0 0 0 0
16 19 1 0 0 0 0
16 46 1 0 0 0 0
17 20 2 0 0 0 0
17 21 1 0 0 0 0
18 19 2 0 0 0 0
20 23 1 0 0 0 0
20 48 1 0 0 0 0
21 24 2 0 0 0 0
21 49 1 0 0 0 0
22 25 1 0 0 0 0
23 26 2 0 0 0 0
24 26 1 0 0 0 0
24 50 1 0 0 0 0
25 29 2 0 0 0 0
25 30 1 0 0 0 0
26 51 1 0 0 0 0
27 52 1 0 0 0 0
27 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 31 1 0 0 0 0
29 58 1 0 0 0 0
30 32 2 0 0 0 0
30 59 1 0 0 0 0
31 33 2 0 0 0 0
31 60 1 0 0 0 0
32 33 1 0 0 0 0
32 61 1 0 0 0 0
34 62 1 0 0 0 0
34 63 1 0 0 0 0
34 64 1 0 0 0 0
35 65 1 0 0 0 0
35 66 1 0 0 0 0
35 67 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[[(1R)-6,7-dimethoxy-2-[(3-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-4-methoxybenzamide
4.2 InChl
InChI=1S/C28H32N2O5/c1-32-22-10-8-20(9-11-22)28(31)29-17-25-24-16-27(35-4)26(34-3)15-21(24)12-13-30(25)18-19-6-5-7-23(14-19)33-2/h5-11,14-16,25H,12-13,17-18H2,1-4H3,(H,29,31)/t25-/m0/s1
4.3 InChlKey
URUWZWQURCNQSD-VWLOTQADSA-N
4.4 Canonical SMILES
COC1=CC=C(C=C1)C(=O)NC[C@H]2C3=CC(=C(C=C3CCN2CC4=CC(=CC=C4)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
