3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 61 0 0 0 0 0 0 0999 V2000
-7.4860 -3.4751 -0.5115 F 0 0 0 0 0 0 0 0 0 0 0 0
-6.0104 -2.9053 0.9964 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.6869 -2.4003 -1.1308 F 0 0 0 0 0 0 0 0 0 0 0 0
-2.5188 0.6203 -0.8550 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3139 -1.2914 0.0330 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1695 1.4683 0.8500 N 0 0 0 0 0 0 0 0 0 0 0 0
6.2250 0.5463 -1.1398 N 0 0 0 0 0 0 0 0 0 0 0 0
7.3001 -1.4671 -0.3624 N 0 0 0 0 0 0 0 0 0 0 0 0
5.8022 -2.9208 0.8910 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5163 -2.3801 1.2904 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4967 2.2311 2.4491 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0872 1.4968 1.2902 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0015 2.1892 2.1294 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1051 1.0746 0.3919 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7862 0.5295 -0.0834 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4301 1.2324 1.0671 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1682 0.2392 -0.3453 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4511 0.3754 -0.7553 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8033 0.1046 -0.9879 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3765 1.2204 0.2105 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9612 -0.8768 0.0256 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9726 1.0996 -1.0622 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2350 -0.6556 -0.4833 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5945 1.7557 0.9258 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3530 1.1494 -1.8139 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7685 -2.0618 0.7343 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8408 1.4005 0.1784 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3305 1.7763 -0.8314 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5050 0.2062 0.4579 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9877 -2.5749 0.3405 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3382 2.2632 -0.7984 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6668 -0.1254 -0.2394 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4998 1.9315 -1.4959 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1642 0.7373 -1.2162 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6070 -2.5132 -0.1494 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7128 1.7235 3.3942 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8614 3.2619 2.4934 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5603 1.6640 2.9119 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4179 3.1977 2.0309 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1782 1.5694 1.7789 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2814 0.0317 -1.4751 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0794 -0.4446 -1.8860 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7601 2.0571 -1.5208 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5137 2.8447 1.0207 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6405 1.3410 1.9392 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8439 0.3713 -2.4085 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9734 1.9071 -2.5082 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7483 1.0300 -0.1481 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1604 2.2433 -1.3707 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8401 2.5461 -0.2260 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1191 -0.4631 1.2228 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7955 -3.2843 0.4839 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8288 3.1956 -1.0270 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7241 -1.7624 1.1930 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4170 -3.2493 1.7977 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8867 2.6027 -2.2570 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0683 0.4840 -1.7631 H 0 0 0 0 0 0 0 0 0 0 0 0
1 35 1 0 0 0 0
2 35 1 0 0 0 0
3 35 1 0 0 0 0
4 20 2 0 0 0 0
5 32 1 0 0 0 0
5 35 1 0 0 0 0
6 13 1 0 0 0 0
6 14 1 0 0 0 0
6 20 1 0 0 0 0
7 22 1 0 0 0 0
7 23 1 0 0 0 0
7 25 1 0 0 0 0
8 23 2 0 0 0 0
8 30 1 0 0 0 0
9 26 1 0 0 0 0
9 30 2 0 0 0 0
10 26 1 0 0 0 0
10 54 1 0 0 0 0
10 55 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 36 1 0 0 0 0
11 37 1 0 0 0 0
12 14 2 0 0 0 0
12 16 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
14 18 1 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
15 19 1 0 0 0 0
16 40 1 0 0 0 0
17 21 1 0 0 0 0
17 22 2 0 0 0 0
18 19 2 0 0 0 0
18 41 1 0 0 0 0
19 42 1 0 0 0 0
20 24 1 0 0 0 0
21 23 1 0 0 0 0
21 26 2 0 0 0 0
22 43 1 0 0 0 0
24 27 1 0 0 0 0
24 44 1 0 0 0 0
24 45 1 0 0 0 0
25 28 1 0 0 0 0
25 46 1 0 0 0 0
25 47 1 0 0 0 0
27 29 2 0 0 0 0
27 31 1 0 0 0 0
28 48 1 0 0 0 0
28 49 1 0 0 0 0
28 50 1 0 0 0 0
29 32 1 0 0 0 0
29 51 1 0 0 0 0
30 52 1 0 0 0 0
31 33 2 0 0 0 0
31 53 1 0 0 0 0
32 34 2 0 0 0 0
33 34 1 0 0 0 0
33 56 1 0 0 0 0
34 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[5-(4-amino-7-ethylpyrrolo[2,3-d]pyrimidin-5-yl)-2,3-dihydroindol-1-yl]-2-[3-(trifluoromethoxy)phenyl]ethanone
4.2 InChl
InChI=1S/C25H22F3N5O2/c1-2-32-13-19(22-23(29)30-14-31-24(22)32)16-6-7-20-17(12-16)8-9-33(20)21(34)11-15-4-3-5-18(10-15)35-25(26,27)28/h3-7,10,12-14H,2,8-9,11H2,1H3,(H2,29,30,31)
4.3 InChlKey
APPXQUDJLJXULP-UHFFFAOYSA-N
4.4 Canonical SMILES
CCN1C=C(C2=C(N=CN=C21)N)C3=CC4=C(C=C3)N(CC4)C(=O)CC5=CC(=CC=C5)OC(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
