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
7.3811 -2.0382 -0.3429 F 0 0 0 0 0 0 0 0 0 0 0 0
7.6527 -0.7854 1.4065 F 0 0 0 0 0 0 0 0 0 0 0 0
7.9570 0.0453 -0.5799 F 0 0 0 0 0 0 0 0 0 0 0 0
-2.7234 -4.1745 -1.7955 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1352 -4.5670 0.5636 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2350 3.5926 2.0329 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0344 1.0920 0.9035 N 0 0 2 0 0 0 0 0 0 0 0 0
-3.5340 3.5013 1.7312 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7959 -0.0037 -0.0619 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2053 0.5879 2.2718 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7028 -1.2111 0.1127 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6801 -0.4278 0.0066 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3603 -0.4049 2.4218 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1423 1.9550 0.4923 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4115 -1.4189 1.3097 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5937 0.7824 -0.1222 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8201 -2.1512 -0.9237 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9766 2.4812 -0.9184 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2289 -2.5501 1.4456 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2260 3.1019 1.4944 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6293 -3.2773 -0.7749 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3329 -3.4769 0.4094 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0431 0.3742 -0.0540 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3201 3.6827 -1.1172 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4850 1.7480 -1.9757 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7151 0.0494 -1.2229 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6811 0.3295 1.1766 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1672 4.1671 -2.4162 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3319 2.2324 -3.2749 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6731 3.4419 -3.4951 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8753 4.5581 2.6552 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0561 -0.3291 -1.1598 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0223 -0.0488 1.2395 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7098 -0.3781 0.0714 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7530 -3.9566 -2.7579 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5362 -5.7411 1.1095 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1435 -0.7822 0.1389 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8824 0.3216 -1.0958 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2760 0.0835 2.5685 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3119 1.3788 3.0211 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8914 -0.9655 0.9407 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9020 -1.1427 -0.7978 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3163 0.1321 2.4473 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2508 -0.9234 3.3823 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0939 1.4072 0.5286 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4142 1.5217 0.6676 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4052 1.3049 -1.0692 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2746 -2.0042 -1.8535 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7919 -2.7039 2.3636 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8910 4.2689 -0.3131 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0268 0.8196 -1.8208 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2920 3.0693 1.2113 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2141 0.0827 -2.1862 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1535 0.5816 2.0921 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6498 5.1063 -2.5889 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7314 1.6708 -4.1143 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5541 3.8191 -4.5066 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5832 -0.5844 -2.0753 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5139 -0.0817 2.2079 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8463 4.3283 3.1000 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1170 4.6481 3.4368 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9396 5.4947 2.0959 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6082 -2.9965 -3.2635 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7006 -4.7556 -3.5025 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7381 -3.9860 -2.2818 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7231 -6.0932 0.4671 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1605 -5.5455 2.1188 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3005 -6.5211 1.1655 H 0 0 0 0 0 0 0 0 0 0 0 0
1 37 1 0 0 0 0
2 37 1 0 0 0 0
3 37 1 0 0 0 0
4 21 1 0 0 0 0
4 35 1 0 0 0 0
5 22 1 0 0 0 0
5 36 1 0 0 0 0
6 20 2 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
7 14 1 0 0 0 0
8 20 1 0 0 0 0
8 31 1 0 0 0 0
8 52 1 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
9 38 1 0 0 0 0
10 13 1 0 0 0 0
10 39 1 0 0 0 0
10 40 1 0 0 0 0
11 15 1 0 0 0 0
11 17 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 15 1 0 0 0 0
13 43 1 0 0 0 0
13 44 1 0 0 0 0
14 18 1 0 0 0 0
14 20 1 0 0 0 0
14 45 1 0 0 0 0
15 19 2 0 0 0 0
16 23 1 0 0 0 0
16 46 1 0 0 0 0
16 47 1 0 0 0 0
17 21 1 0 0 0 0
17 48 1 0 0 0 0
18 24 2 0 0 0 0
18 25 1 0 0 0 0
19 22 1 0 0 0 0
19 49 1 0 0 0 0
21 22 2 0 0 0 0
23 26 2 0 0 0 0
23 27 1 0 0 0 0
24 28 1 0 0 0 0
24 50 1 0 0 0 0
25 29 2 0 0 0 0
25 51 1 0 0 0 0
26 32 1 0 0 0 0
26 53 1 0 0 0 0
27 33 2 0 0 0 0
27 54 1 0 0 0 0
28 30 2 0 0 0 0
28 55 1 0 0 0 0
29 30 1 0 0 0 0
29 56 1 0 0 0 0
30 57 1 0 0 0 0
31 60 1 0 0 0 0
31 61 1 0 0 0 0
31 62 1 0 0 0 0
32 34 2 0 0 0 0
32 58 1 0 0 0 0
33 34 1 0 0 0 0
33 59 1 0 0 0 0
34 37 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
36 66 1 0 0 0 0
36 67 1 0 0 0 0
36 68 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R)-2-[(1S)-6,7-dimethoxy-1-[2-[4-(trifluoromethyl)phenyl]ethyl]-3,4-dihydro-1H-isoquinolin-2-yl]-N-methyl-2-phenylacetamide
4.2 InChl
InChI=1S/C29H31F3N2O3/c1-33-28(35)27(20-7-5-4-6-8-20)34-16-15-21-17-25(36-2)26(37-3)18-23(21)24(34)14-11-19-9-12-22(13-10-19)29(30,31)32/h4-10,12-13,17-18,24,27H,11,14-16H2,1-3H3,(H,33,35)/t24-,27+/m0/s1
4.3 InChlKey
DKMACHNQISHMDN-RPLLCQBOSA-N
4.4 Canonical SMILES
CNC(=O)C(C1=CC=CC=C1)N2CCC3=CC(=C(C=C3C2CCC4=CC=C(C=C4)C(F)(F)F)OC)OC
4.5 lsomeric SMILES
CNC(=O)[C@@H](C1=CC=CC=C1)N2CCC3=CC(=C(C=C3[C@@H]2CCC4=CC=C(C=C4)C(F)(F)F)OC)OC
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
