3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 62 0 1 0 0 0 0 0999 V2000
-0.2870 -3.3162 0.0554 S 0 0 0 0 0 0 0 0 0 0 0 0
2.1795 0.4011 -2.3820 F 0 0 0 0 0 0 0 0 0 0 0 0
0.7342 5.1717 -0.7278 F 0 0 0 0 0 0 0 0 0 0 0 0
2.1151 3.9052 0.3752 F 0 0 0 0 0 0 0 0 0 0 0 0
1.3028 3.2275 -1.5181 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.7089 -1.4415 1.9709 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0660 -3.3718 -1.1750 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1635 -4.5575 0.6706 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7562 -0.9102 -0.2769 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1621 -2.4182 1.2165 N 0 0 0 0 0 0 0 0 0 0 0 0
5.5445 0.1638 0.2082 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.2040 -0.9654 -0.4166 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1202 -0.5713 -1.5462 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4420 -0.9570 -1.9187 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2707 -0.1356 -2.4425 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6167 -1.0568 0.8996 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1207 -1.1587 0.9259 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1203 -0.0572 1.9408 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3932 -1.6965 0.3511 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1175 -2.3141 -0.2142 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3644 -0.6958 -0.6364 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6133 -1.8703 1.2190 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1989 1.3719 1.4623 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5829 0.1544 -0.9004 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2606 -2.4926 0.5647 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8560 -1.2022 0.6274 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0953 -1.3369 -1.2070 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2146 -0.5324 -1.4204 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1170 1.9440 0.7931 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3536 2.1209 1.6896 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1897 3.2649 0.3509 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4262 3.4419 1.2476 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3444 4.0139 0.5779 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9673 3.8771 -0.3644 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6182 -0.0710 0.0618 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6105 -1.8519 0.0790 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6312 -1.4660 -1.9391 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3906 0.2345 -1.4314 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4148 -0.5379 -2.1895 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3839 -1.9782 -2.3144 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0672 -0.3068 -3.5030 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4753 0.9324 -2.2994 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2397 -0.7675 -0.0746 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0745 -0.2773 2.1965 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6654 -0.1542 2.8892 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1642 -2.7080 2.2019 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3961 -1.4355 2.2030 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8197 -2.9376 1.3623 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0731 -0.2069 -1.8129 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2700 1.1898 -1.0772 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2841 -3.2442 1.3499 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2418 -1.7813 -0.2213 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6471 -1.1801 1.3850 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3984 0.6304 -0.0964 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2222 -1.1863 -1.8352 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7858 1.3649 0.6185 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2033 1.6876 2.2103 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3254 4.0248 1.4246 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4215 5.0441 0.2417 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 2 0 0 0 0
1 8 2 0 0 0 0
1 10 1 0 0 0 0
1 20 1 0 0 0 0
2 28 1 0 0 0 0
3 34 1 0 0 0 0
4 34 1 0 0 0 0
5 34 1 0 0 0 0
6 17 2 0 0 0 0
9 12 1 0 0 0 0
9 13 1 0 0 0 0
9 17 1 0 0 0 0
10 16 1 0 0 0 0
10 46 1 0 0 0 0
11 24 1 0 0 0 0
11 26 1 0 0 0 0
11 54 1 0 0 0 0
12 14 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 15 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 15 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
16 17 1 0 0 0 0
16 18 1 0 0 0 0
16 43 1 0 0 0 0
18 23 1 0 0 0 0
18 44 1 0 0 0 0
18 45 1 0 0 0 0
19 21 2 0 0 0 0
19 22 1 0 0 0 0
19 25 1 0 0 0 0
20 25 2 0 0 0 0
20 27 1 0 0 0 0
21 24 1 0 0 0 0
21 28 1 0 0 0 0
22 26 1 0 0 0 0
22 47 1 0 0 0 0
22 48 1 0 0 0 0
23 29 2 0 0 0 0
23 30 1 0 0 0 0
24 49 1 0 0 0 0
24 50 1 0 0 0 0
25 51 1 0 0 0 0
26 52 1 0 0 0 0
26 53 1 0 0 0 0
27 28 2 0 0 0 0
27 55 1 0 0 0 0
29 31 1 0 0 0 0
29 56 1 0 0 0 0
30 32 2 0 0 0 0
30 57 1 0 0 0 0
31 33 2 0 0 0 0
31 34 1 0 0 0 0
32 33 1 0 0 0 0
32 58 1 0 0 0 0
33 59 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
8-fluoro-N-[(2R)-1-oxo-1-pyrrolidin-1-yl-3-[3-(trifluoromethyl)phenyl]propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide
4.2 InChl
InChI=1S/C23H25F4N3O3S/c24-20-13-18(12-16-6-7-28-14-19(16)20)34(32,33)29-21(22(31)30-8-1-2-9-30)11-15-4-3-5-17(10-15)23(25,26)27/h3-5,10,12-13,21,28-29H,1-2,6-9,11,14H2/t21-/m1/s1
4.3 InChlKey
JCKGSPAAPQRPBW-OAQYLSRUSA-N
4.4 Canonical SMILES
C1CCN(C1)C(=O)C(CC2=CC(=CC=C2)C(F)(F)F)NS(=O)(=O)C3=CC4=C(CNCC4)C(=C3)F
4.5 lsomeric SMILES
C1CCN(C1)C(=O)[C@@H](CC2=CC(=CC=C2)C(F)(F)F)NS(=O)(=O)C3=CC4=C(CNCC4)C(=C3)F
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
