3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
71 75 0 0 0 0 0 0 0999 V2000
5.8123 -3.3711 0.2973 F 0 0 0 0 0 0 0 0 0 0 0 0
6.7698 -2.6893 -1.5320 F 0 0 0 0 0 0 0 0 0 0 0 0
7.2894 -1.7770 0.3656 F 0 0 0 0 0 0 0 0 0 0 0 0
0.3474 0.9909 -0.2942 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9985 0.8513 1.5272 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.3965 -0.0871 -2.1608 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6600 0.6929 -0.6606 N 0 0 0 0 0 0 0 0 0 0 0 0
9.7633 2.3463 0.4351 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7361 -0.7280 0.8274 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5359 -0.9173 0.2925 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.4316 -0.1548 -0.5310 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.6727 -0.2030 -1.4155 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.4400 0.7748 -0.1870 N 0 0 0 0 0 0 0 0 0 0 0 0
9.0503 0.5552 -1.1112 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3976 2.0692 -0.2224 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0262 0.9708 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3726 2.4840 0.8848 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7304 0.2982 -1.7171 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3759 -0.0363 -1.1844 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6922 2.7395 1.4928 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7730 -2.0599 1.4752 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1991 -2.3002 1.9786 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8926 -1.0425 1.5723 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0293 -0.1634 0.9147 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1385 -1.2495 -0.5380 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3401 0.8848 -1.3413 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8294 -0.6205 -0.2059 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8652 -1.5415 -0.0487 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3842 -0.1227 0.2288 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0668 0.5927 -0.8522 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2252 -0.7227 1.7877 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4915 1.0627 0.4577 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2322 -2.2501 -0.3566 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6954 0.5076 1.3311 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8340 1.3936 0.6708 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9105 0.5018 0.5460 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2390 0.8366 0.7116 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0829 0.4551 -0.3115 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3539 -0.4719 -1.4597 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.4758 0.4956 -1.0843 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.8018 1.0053 -0.5778 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2558 -0.4904 -1.3714 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2311 1.1586 -2.0112 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4767 2.7730 -1.0623 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3852 2.1600 0.1863 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9494 0.2689 0.8366 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0467 0.8966 -0.3998 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1706 3.5293 1.1485 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1896 1.8790 1.7833 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6607 1.0798 -2.4875 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1086 -0.5715 -2.2680 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5218 3.7813 1.7862 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7269 2.6783 1.1378 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5959 2.1100 2.3849 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0518 -2.0738 2.3005 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4755 -2.8202 0.7440 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6458 -3.1745 1.4951 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2170 -2.4321 3.0649 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5102 1.8345 -1.8421 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6701 -2.4841 0.4570 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3241 1.3595 -1.0155 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8847 -1.4155 2.3009 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8591 1.7754 -0.0564 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4641 -1.8221 0.7462 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2069 2.3523 0.3180 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5847 1.3653 1.5918 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9968 -0.9996 -2.3355 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6959 1.2709 0.6644 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.7484 2.0861 -0.4191 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.0533 0.5092 0.3638 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.5848 0.7935 -1.3113 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 29 2 0 0 0 0
5 34 1 0 0 0 0
5 36 1 0 0 0 0
6 40 2 0 0 0 0
7 14 1 0 0 0 0
7 15 1 0 0 0 0
7 18 1 0 0 0 0
8 16 1 0 0 0 0
8 17 1 0 0 0 0
8 20 1 0 0 0 0
9 21 1 0 0 0 0
9 24 1 0 0 0 0
9 29 1 0 0 0 0
10 27 1 0 0 0 0
10 29 1 0 0 0 0
10 64 1 0 0 0 0
11 36 2 0 0 0 0
11 39 1 0 0 0 0
12 38 1 0 0 0 0
12 39 2 0 0 0 0
13 38 1 0 0 0 0
13 40 1 0 0 0 0
13 68 1 0 0 0 0
14 16 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
15 17 1 0 0 0 0
15 44 1 0 0 0 0
15 45 1 0 0 0 0
16 46 1 0 0 0 0
16 47 1 0 0 0 0
17 48 1 0 0 0 0
17 49 1 0 0 0 0
18 19 1 0 0 0 0
18 50 1 0 0 0 0
18 51 1 0 0 0 0
19 25 2 0 0 0 0
19 26 1 0 0 0 0
20 52 1 0 0 0 0
20 53 1 0 0 0 0
20 54 1 0 0 0 0
21 22 1 0 0 0 0
21 55 1 0 0 0 0
21 56 1 0 0 0 0
22 23 1 0 0 0 0
22 57 1 0 0 0 0
22 58 1 0 0 0 0
23 24 2 0 0 0 0
23 31 1 0 0 0 0
24 32 1 0 0 0 0
25 28 1 0 0 0 0
25 33 1 0 0 0 0
26 30 2 0 0 0 0
26 59 1 0 0 0 0
27 28 2 0 0 0 0
27 30 1 0 0 0 0
28 60 1 0 0 0 0
30 61 1 0 0 0 0
31 34 2 0 0 0 0
31 62 1 0 0 0 0
32 35 2 0 0 0 0
32 63 1 0 0 0 0
34 35 1 0 0 0 0
35 65 1 0 0 0 0
36 37 1 0 0 0 0
37 38 2 0 0 0 0
37 66 1 0 0 0 0
39 67 1 0 0 0 0
40 41 1 0 0 0 0
41 69 1 0 0 0 0
41 70 1 0 0 0 0
41 71 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-(6-acetamidopyrimidin-4-yl)oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2,3-dihydroindole-1-carboxamide
4.2 InChl
InChI=1S/C28H30F3N7O3/c1-18(39)34-25-15-26(33-17-32-25)41-22-5-6-24-19(13-22)7-8-38(24)27(40)35-21-4-3-20(23(14-21)28(29,30)31)16-37-11-9-36(2)10-12-37/h3-6,13-15,17H,7-12,16H2,1-2H3,(H,35,40)(H,32,33,34,39)
4.3 InChlKey
VQLNKQZLPGLOSI-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=O)NC1=CC(=NC=N1)OC2=CC3=C(C=C2)N(CC3)C(=O)NC4=CC(=C(C=C4)CN5CCN(CC5)C)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
