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
6.6170 0.5077 -1.0399 S 0 0 0 0 0 0 0 0 0 0 0 0
4.9256 -3.2749 0.3868 F 0 0 0 0 0 0 0 0 0 0 0 0
6.9593 -4.0564 0.3897 F 0 0 0 0 0 0 0 0 0 0 0 0
6.2061 -2.9668 -1.3490 F 0 0 0 0 0 0 0 0 0 0 0 0
-1.3595 0.4316 1.2253 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1030 1.5498 0.8257 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0021 2.9931 -0.8066 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.8537 -1.0059 -1.5236 N 0 0 0 0 0 0 0 0 0 0 0 0
5.1799 2.6171 -1.8043 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.1799 0.1305 -1.1528 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8805 2.3184 0.9597 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0723 1.9997 -0.1942 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2107 2.0146 2.3014 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6910 0.6035 -0.0712 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4172 0.6175 2.3367 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9918 -0.8849 1.3050 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2722 -0.9408 0.5150 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1269 1.8898 -0.0382 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4417 -0.3512 1.0082 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2666 -1.5915 -0.7173 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6227 -0.4217 0.2429 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2805 1.1030 -0.1177 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5875 -1.0802 -0.9881 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4258 -1.6739 -1.4940 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4129 0.3406 2.3362 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9527 0.0499 0.4264 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2519 1.5278 -1.0147 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6927 -0.0921 0.5517 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6856 -0.3246 -0.6762 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9378 -0.5213 0.1459 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0252 3.2856 -1.6333 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6967 -1.7057 0.6028 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1951 -3.0141 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0579 -0.0741 -0.9384 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1222 3.3889 0.9487 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4299 2.0866 -1.1645 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8815 2.7424 -0.1968 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5748 2.7599 2.4845 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9338 2.1089 3.1207 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4067 0.5024 -0.8942 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0841 -0.1597 -0.2206 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3638 -0.1532 2.3216 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9479 0.5167 3.2917 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2225 -1.1520 2.3444 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3000 -1.6744 0.9778 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2012 0.6987 1.3665 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3552 -2.0481 -1.0970 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4205 -2.1806 -2.4532 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1338 -0.3538 3.1349 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7225 1.1889 2.3248 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3945 0.7430 2.6055 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3351 0.6045 1.2732 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1053 -0.6147 1.2968 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1248 -1.3988 -2.4147 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9006 4.1760 -2.2396 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6307 -1.7768 1.6957 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7647 -1.6031 0.3742 H 0 0 0 0 0 0 0 0 0 0 0 0
1 27 1 0 0 0 0
1 30 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 14 1 0 0 0 0
5 15 1 0 0 0 0
5 16 1 0 0 0 0
6 11 1 0 0 0 0
6 18 1 0 0 0 0
6 46 1 0 0 0 0
7 18 1 0 0 0 0
7 31 2 0 0 0 0
8 23 1 0 0 0 0
8 29 1 0 0 0 0
8 54 1 0 0 0 0
9 27 2 0 0 0 0
9 31 1 0 0 0 0
10 34 3 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 35 1 0 0 0 0
12 14 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 15 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
16 17 1 0 0 0 0
16 44 1 0 0 0 0
16 45 1 0 0 0 0
17 19 2 0 0 0 0
17 20 1 0 0 0 0
18 22 2 0 0 0 0
19 21 1 0 0 0 0
19 25 1 0 0 0 0
20 24 2 0 0 0 0
20 47 1 0 0 0 0
21 23 2 0 0 0 0
21 26 1 0 0 0 0
22 27 1 0 0 0 0
22 28 1 0 0 0 0
23 24 1 0 0 0 0
24 48 1 0 0 0 0
25 49 1 0 0 0 0
25 50 1 0 0 0 0
25 51 1 0 0 0 0
26 29 2 0 0 0 0
26 52 1 0 0 0 0
28 30 2 0 0 0 0
28 53 1 0 0 0 0
29 34 1 0 0 0 0
30 32 1 0 0 0 0
31 55 1 0 0 0 0
32 33 1 0 0 0 0
32 56 1 0 0 0 0
32 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1H-indole-2-carbonitrile
4.2 InChl
InChI=1S/C24H23F3N6S/c1-14-15(2-3-21-19(14)8-17(11-28)31-21)12-33-6-4-16(5-7-33)32-22-20-9-18(10-24(25,26)27)34-23(20)30-13-29-22/h2-3,8-9,13,16,31H,4-7,10,12H2,1H3,(H,29,30,32)
4.3 InChlKey
DZACSLYTXLZAAF-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C=CC2=C1C=C(N2)C#N)CN3CCC(CC3)NC4=C5C=C(SC5=NC=N4)CC(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
