3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 56 0 0 0 0 0 0 0999 V2000
-5.4600 -0.9768 -2.6731 F 0 0 0 0 0 0 0 0 0 0 0 0
-2.1327 -3.9881 -0.0462 F 0 0 0 0 0 0 0 0 0 0 0 0
-2.4324 -3.2760 1.9861 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.0017 -4.3928 0.9891 F 0 0 0 0 0 0 0 0 0 0 0 0
5.4782 0.7693 0.8136 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0583 -3.3068 0.0368 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7861 2.3489 0.0341 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8196 4.0638 -0.2485 N 0 0 0 0 0 0 0 0 0 0 0 0
5.7266 -0.9091 -0.7673 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1199 3.6488 0.3373 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1966 2.4577 0.3617 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9252 3.2851 0.1014 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7463 1.0927 -0.0331 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3550 1.0743 -0.1915 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5255 -0.0415 -0.2000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5334 2.8017 0.1328 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7304 -0.1073 -0.5665 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8919 -1.2284 -0.5603 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5039 -1.2597 -0.7468 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4732 1.9162 0.6198 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9663 -0.0117 -0.0082 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7632 2.3994 0.7007 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8488 1.5135 1.2136 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0042 0.2209 0.4385 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1131 4.4163 -0.1217 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1649 -1.0165 -0.6733 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4784 -0.9658 0.9495 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6734 0.2171 -0.7853 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6216 -2.1561 0.2364 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5878 -2.0310 0.3742 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8168 -0.9731 -1.4983 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2908 -2.1598 -0.9875 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0599 -3.4253 0.7823 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4579 2.4810 1.4249 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0314 2.8283 -0.2401 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7923 4.0350 0.8905 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0141 3.8161 -0.8557 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3363 -0.1653 -0.7515 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4374 -2.1598 -0.6843 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0213 -2.1902 -1.0345 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2258 0.9283 0.9828 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6590 1.2968 2.2731 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8102 2.0443 1.1972 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2722 -1.5032 -1.4530 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3711 5.4247 -0.4208 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5165 -1.3264 -1.6630 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5881 -0.0337 -0.4427 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9575 -0.9576 1.9036 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0875 1.1352 -1.1934 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6788 -2.1049 0.4145 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2123 -1.7535 1.3645 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4078 -3.0819 -1.5504 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3513 -3.9280 0.7251 H 0 0 0 0 0 0 0 0 0 0 0 0
1 31 1 0 0 0 0
2 33 1 0 0 0 0
3 33 1 0 0 0 0
4 33 1 0 0 0 0
5 21 2 0 0 0 0
6 30 1 0 0 0 0
6 53 1 0 0 0 0
7 12 1 0 0 0 0
7 14 1 0 0 0 0
7 16 1 0 0 0 0
8 16 2 0 0 0 0
8 25 1 0 0 0 0
9 21 1 0 0 0 0
9 26 1 0 0 0 0
9 44 1 0 0 0 0
10 22 1 0 0 0 0
10 25 2 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 14 1 0 0 0 0
13 15 2 0 0 0 0
14 17 2 0 0 0 0
15 18 1 0 0 0 0
15 21 1 0 0 0 0
16 20 1 0 0 0 0
17 19 1 0 0 0 0
17 38 1 0 0 0 0
18 19 2 0 0 0 0
18 39 1 0 0 0 0
19 40 1 0 0 0 0
20 22 2 0 0 0 0
20 41 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
23 42 1 0 0 0 0
23 43 1 0 0 0 0
24 27 2 0 0 0 0
24 28 1 0 0 0 0
25 45 1 0 0 0 0
26 30 1 0 0 0 0
26 46 1 0 0 0 0
26 47 1 0 0 0 0
27 29 1 0 0 0 0
27 48 1 0 0 0 0
28 31 2 0 0 0 0
28 49 1 0 0 0 0
29 32 2 0 0 0 0
29 33 1 0 0 0 0
30 50 1 0 0 0 0
30 51 1 0 0 0 0
31 32 1 0 0 0 0
32 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[6-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]-N-(2-hydroxyethyl)-2,3-dihydroindole-4-carboxamide
4.2 InChl
InChI=1S/C23H20F4N4O2/c24-16-9-14(8-15(11-16)23(25,26)27)10-17-12-21(30-13-29-17)31-6-4-18-19(2-1-3-20(18)31)22(33)28-5-7-32/h1-3,8-9,11-13,32H,4-7,10H2,(H,28,33)
4.3 InChlKey
OLNVWBLTVAPNME-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CN(C2=CC=CC(=C21)C(=O)NCCO)C3=NC=NC(=C3)CC4=CC(=CC(=C4)F)C(F)(F)F
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
