3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
63 66 0 0 0 0 0 0 0999 V2000
-1.6117 2.7531 -1.5383 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-6.3515 -0.8202 3.0482 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.1968 -1.0060 2.8859 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.1237 0.9600 2.8205 F 0 0 0 0 0 0 0 0 0 0 0 0
1.6056 4.7931 -1.0264 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5050 2.6455 -1.3397 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4401 0.4353 -2.1084 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0475 -1.6455 1.2021 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2784 2.0918 0.7813 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7444 -1.0265 -0.7142 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6137 -4.7949 -0.3153 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9616 -3.3209 -1.3256 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1042 4.8321 0.3119 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7554 -0.2334 1.4306 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5709 4.3661 0.3354 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5593 0.6972 0.5291 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4113 -2.4783 0.3177 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7730 2.9505 -0.1793 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0076 -3.7309 0.4272 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0282 -2.3376 1.8673 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1984 3.9483 1.1709 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0168 6.2839 0.7955 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3724 -2.2763 -0.5742 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0265 -3.6361 1.4060 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4311 -0.6478 -1.0668 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5984 -4.5005 -1.1525 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0860 0.7025 -1.1252 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5215 -1.6245 -1.3573 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1645 0.0995 -1.7645 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2118 1.0761 -1.4741 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8193 -1.2507 -1.7061 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4650 -0.0285 -1.3026 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3535 0.0552 0.0853 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3864 -0.4132 0.8974 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6094 -0.5804 -1.8783 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5308 -0.9651 0.3216 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6422 -1.0487 -1.0663 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2675 -0.3243 2.3811 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6764 -0.0662 1.4030 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0295 -0.0320 2.4758 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9799 4.4670 1.3477 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1765 5.0087 -0.3174 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3891 0.4662 -0.5276 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6312 0.5587 0.7125 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4986 2.4501 1.7057 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6480 -1.8541 2.6105 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1584 4.2920 1.1293 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5186 3.9482 2.2181 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1934 2.9144 0.8163 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9850 6.6515 0.7529 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3788 6.3895 1.8235 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6063 6.9444 0.1495 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6879 -4.4234 1.7400 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6837 5.1028 -1.0164 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3259 -0.2313 -0.4904 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2449 -5.3189 -1.7700 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8338 1.4610 -0.9118 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3154 -2.6865 -1.3055 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5470 -2.0250 -1.9351 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4768 0.4977 0.5516 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7011 -0.6485 -2.9588 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3458 -1.3354 0.9372 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5330 -1.4787 -1.5149 H 0 0 0 0 0 0 0 0 0 0 0 0
1 30 1 0 0 0 0
2 38 1 0 0 0 0
3 38 1 0 0 0 0
4 38 1 0 0 0 0
5 13 1 0 0 0 0
5 54 1 0 0 0 0
6 18 2 0 0 0 0
7 29 1 0 0 0 0
7 32 1 0 0 0 0
8 14 1 0 0 0 0
8 17 1 0 0 0 0
8 20 1 0 0 0 0
9 16 1 0 0 0 0
9 18 1 0 0 0 0
9 45 1 0 0 0 0
10 23 1 0 0 0 0
10 25 1 0 0 0 0
10 55 1 0 0 0 0
11 19 1 0 0 0 0
11 26 2 0 0 0 0
12 23 2 0 0 0 0
12 26 1 0 0 0 0
13 15 1 0 0 0 0
13 21 1 0 0 0 0
13 22 1 0 0 0 0
14 16 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
15 18 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
17 19 2 0 0 0 0
17 23 1 0 0 0 0
19 24 1 0 0 0 0
20 24 2 0 0 0 0
20 46 1 0 0 0 0
21 47 1 0 0 0 0
21 48 1 0 0 0 0
21 49 1 0 0 0 0
22 50 1 0 0 0 0
22 51 1 0 0 0 0
22 52 1 0 0 0 0
24 53 1 0 0 0 0
25 27 2 0 0 0 0
25 28 1 0 0 0 0
26 56 1 0 0 0 0
27 30 1 0 0 0 0
27 57 1 0 0 0 0
28 31 2 0 0 0 0
28 58 1 0 0 0 0
29 30 2 0 0 0 0
29 31 1 0 0 0 0
31 59 1 0 0 0 0
32 33 1 0 0 0 0
32 35 2 0 0 0 0
33 34 2 0 0 0 0
33 60 1 0 0 0 0
34 36 1 0 0 0 0
34 38 1 0 0 0 0
35 37 1 0 0 0 0
35 61 1 0 0 0 0
36 37 2 0 0 0 0
36 62 1 0 0 0 0
37 63 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[2-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-3-hydroxy-3-methylbutanamide
4.2 InChl
InChI=1S/C26H25ClF3N5O3/c1-25(2,37)14-22(36)31-9-11-35-10-8-20-23(35)24(33-15-32-20)34-17-6-7-21(19(27)13-17)38-18-5-3-4-16(12-18)26(28,29)30/h3-8,10,12-13,15,37H,9,11,14H2,1-2H3,(H,31,36)(H,32,33,34)
4.3 InChlKey
ZYQXEVJIFYIBHZ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(CC(=O)NCCN1C=CC2=C1C(=NC=N2)NC3=CC(=C(C=C3)OC4=CC=CC(=C4)C(F)(F)F)Cl)O
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
