3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 57 0 0 0 0 0 0 0999 V2000
-8.4506 -1.5828 -1.2171 F 0 0 0 0 0 0 0 0 0 0 0 0
-6.6788 -2.7021 -0.6380 F 0 0 0 0 0 0 0 0 0 0 0 0
-7.9060 -1.7580 0.8806 F 0 0 0 0 0 0 0 0 0 0 0 0
-2.3548 0.1931 -0.7600 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0776 0.7762 1.1042 N 0 0 0 0 0 0 0 0 0 0 0 0
6.0699 -1.9729 0.1840 N 0 0 0 0 0 0 0 0 0 0 0 0
7.6728 -0.4757 -0.8177 N 0 0 0 0 0 0 0 0 0 0 0 0
6.7088 1.6729 -1.4357 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4153 2.2085 -1.0752 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5172 1.2627 2.8749 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1400 0.6044 1.6876 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9545 1.3565 2.4581 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1986 0.3406 0.6906 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4758 0.2699 1.5245 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8667 -0.3417 0.3338 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5794 -0.2669 -0.4971 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2429 -0.7020 0.1334 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2500 0.6760 0.3676 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9248 -0.6076 -0.6695 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3151 0.0354 -0.4307 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4789 1.2233 1.0546 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7368 -1.9350 0.5031 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4375 -0.7825 -0.3849 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6895 1.0298 0.1974 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4886 1.3041 -0.9820 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9423 -3.1020 0.4170 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4460 -0.1366 0.3115 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0618 2.0160 -0.7164 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5748 -0.3169 -0.4878 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7116 0.7725 -1.3269 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1904 1.8356 -1.5159 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9471 0.6693 -1.4016 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3836 -1.5642 -0.3663 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9423 2.2565 3.0461 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6341 0.6525 3.7757 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5988 0.7985 3.1463 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2984 2.3964 2.4358 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1923 0.4849 2.3122 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1209 -0.4870 -1.2933 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2283 -1.0837 -1.5999 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3364 2.2897 1.2642 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6220 0.7166 2.0158 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2524 -2.7860 0.9652 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3414 -3.4327 -0.5452 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7497 -2.7817 1.0804 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3776 -3.9130 0.8836 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1573 -0.9082 1.0214 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4797 2.9283 -0.8163 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6766 1.0988 -1.6996 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4798 2.6032 -2.2278 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4922 1.9664 -0.7466 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5816 3.1194 -1.4815 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8225 0.5484 -2.0336 H 0 0 0 0 0 0 0 0 0 0 0 0
1 33 1 0 0 0 0
2 33 1 0 0 0 0
3 33 1 0 0 0 0
4 18 2 0 0 0 0
5 12 1 0 0 0 0
5 13 1 0 0 0 0
5 18 1 0 0 0 0
6 22 1 0 0 0 0
6 23 1 0 0 0 0
6 26 1 0 0 0 0
7 23 2 0 0 0 0
7 30 1 0 0 0 0
8 25 1 0 0 0 0
8 30 2 0 0 0 0
9 25 1 0 0 0 0
9 51 1 0 0 0 0
9 52 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 13 2 0 0 0 0
11 14 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 16 1 0 0 0 0
14 15 2 0 0 0 0
14 38 1 0 0 0 0
15 17 1 0 0 0 0
15 19 1 0 0 0 0
16 19 2 0 0 0 0
16 39 1 0 0 0 0
17 20 1 0 0 0 0
17 22 2 0 0 0 0
18 21 1 0 0 0 0
19 40 1 0 0 0 0
20 23 1 0 0 0 0
20 25 2 0 0 0 0
21 24 1 0 0 0 0
21 41 1 0 0 0 0
21 42 1 0 0 0 0
22 43 1 0 0 0 0
24 27 2 0 0 0 0
24 28 1 0 0 0 0
26 44 1 0 0 0 0
26 45 1 0 0 0 0
26 46 1 0 0 0 0
27 29 1 0 0 0 0
27 47 1 0 0 0 0
28 31 2 0 0 0 0
28 48 1 0 0 0 0
29 32 2 0 0 0 0
29 33 1 0 0 0 0
30 49 1 0 0 0 0
31 32 1 0 0 0 0
31 50 1 0 0 0 0
32 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[5-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2,3-dihydroindol-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone
4.2 InChl
InChI=1S/C24H20F3N5O/c1-31-12-18(21-22(28)29-13-30-23(21)31)15-5-6-19-16(11-15)7-8-32(19)20(33)10-14-3-2-4-17(9-14)24(25,26)27/h2-6,9,11-13H,7-8,10H2,1H3,(H2,28,29,30)
4.3 InChlKey
SIXVRXARNAVBTC-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1C=C(C2=C(N=CN=C21)N)C3=CC4=C(C=C3)N(CC4)C(=O)CC5=CC(=CC=C5)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
