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
5.0176 -0.7000 3.2928 F 0 0 0 0 0 0 0 0 0 0 0 0
6.8423 -1.1611 2.2039 F 0 0 0 0 0 0 0 0 0 0 0 0
6.0470 0.8564 2.1767 F 0 0 0 0 0 0 0 0 0 0 0 0
0.7273 -2.4540 -2.0222 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6396 -0.6678 -1.4269 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.0999 3.9968 1.7182 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8070 1.3734 -0.3624 N 0 0 0 0 0 0 0 0 0 0 0 0
7.6877 4.0470 -1.0219 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4952 -2.1269 0.1761 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.3158 0.6045 0.5002 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.9730 2.2118 1.1914 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.9364 2.4988 -0.0936 N 0 0 0 0 0 0 0 0 0 0 0 0
6.2426 2.1017 -1.5051 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1879 1.8043 -0.1120 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3072 3.6151 -1.2728 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2537 3.3179 0.1196 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7459 -0.0697 -0.5850 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3589 -0.6127 -0.3654 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7476 5.4900 -0.7976 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8555 -0.7956 0.9226 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5745 -0.9346 -1.4730 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5677 -1.3007 1.1030 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7835 -1.6229 -0.0047 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2869 -1.4400 -1.2928 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6762 -0.4561 2.1234 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5697 -2.5020 -0.8069 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7210 -3.0345 -0.2969 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9542 -2.4292 -0.5887 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1428 -2.9926 -0.0664 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6606 -4.1790 0.4988 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0339 -1.2770 -1.3876 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0630 -4.1449 0.7324 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3759 -2.3874 -0.3584 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8293 -4.7331 1.0125 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4364 -1.2429 -1.1540 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2676 -0.6887 -1.6675 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1009 0.3044 -0.5553 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3181 0.9062 -0.8010 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7073 1.8622 0.1150 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8056 1.5529 1.3213 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5362 3.4897 0.6900 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.8646 3.9203 0.1201 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7728 1.8511 -2.4341 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1884 1.8410 -1.6497 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5770 1.3053 0.7840 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8416 1.5287 -0.9507 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9187 4.1183 -2.1666 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6527 3.8879 -0.4336 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7240 3.5718 1.0481 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3046 3.6005 0.2558 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1053 -0.3291 -1.5911 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4324 -0.6027 0.0838 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3661 6.0307 -1.6708 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7846 5.8141 -0.6559 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1671 5.7981 0.0795 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9533 -0.7968 -2.4825 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1667 -1.4462 2.1032 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7426 -1.6647 -2.1990 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2015 -2.2278 1.1455 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2903 -4.6560 0.7231 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1504 -0.7978 -1.8004 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9637 -4.5955 1.1443 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2987 -2.8102 0.0353 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7819 -5.6249 1.6306 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3078 0.2041 -2.2859 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9203 0.6367 -1.6604 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1956 1.8136 2.1773 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4497 2.1981 -0.9197 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.5377 3.0606 0.0564 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7188 4.3456 -0.8768 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.3174 4.6771 0.7666 H 0 0 0 0 0 0 0 0 0 0 0 0
1 25 1 0 0 0 0
2 25 1 0 0 0 0
3 25 1 0 0 0 0
4 26 2 0 0 0 0
5 35 1 0 0 0 0
5 37 1 0 0 0 0
6 41 2 0 0 0 0
7 13 1 0 0 0 0
7 14 1 0 0 0 0
7 17 1 0 0 0 0
8 15 1 0 0 0 0
8 16 1 0 0 0 0
8 19 1 0 0 0 0
9 23 1 0 0 0 0
9 26 1 0 0 0 0
9 59 1 0 0 0 0
10 37 2 0 0 0 0
10 40 1 0 0 0 0
11 39 1 0 0 0 0
11 40 2 0 0 0 0
12 39 1 0 0 0 0
12 41 1 0 0 0 0
12 68 1 0 0 0 0
13 15 1 0 0 0 0
13 43 1 0 0 0 0
13 44 1 0 0 0 0
14 16 1 0 0 0 0
14 45 1 0 0 0 0
14 46 1 0 0 0 0
15 47 1 0 0 0 0
15 48 1 0 0 0 0
16 49 1 0 0 0 0
16 50 1 0 0 0 0
17 18 1 0 0 0 0
17 51 1 0 0 0 0
17 52 1 0 0 0 0
18 20 2 0 0 0 0
18 21 1 0 0 0 0
19 53 1 0 0 0 0
19 54 1 0 0 0 0
19 55 1 0 0 0 0
20 22 1 0 0 0 0
20 25 1 0 0 0 0
21 24 2 0 0 0 0
21 56 1 0 0 0 0
22 23 2 0 0 0 0
22 57 1 0 0 0 0
23 24 1 0 0 0 0
24 58 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
27 30 2 0 0 0 0
28 29 2 0 0 0 0
28 31 1 0 0 0 0
29 32 1 0 0 0 0
29 33 1 0 0 0 0
30 34 1 0 0 0 0
30 60 1 0 0 0 0
31 36 2 0 0 0 0
31 61 1 0 0 0 0
32 34 2 0 0 0 0
32 62 1 0 0 0 0
33 35 2 0 0 0 0
33 63 1 0 0 0 0
34 64 1 0 0 0 0
35 36 1 0 0 0 0
36 65 1 0 0 0 0
37 38 1 0 0 0 0
38 39 2 0 0 0 0
38 66 1 0 0 0 0
40 67 1 0 0 0 0
41 42 1 0 0 0 0
42 69 1 0 0 0 0
42 70 1 0 0 0 0
42 71 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-(6-acetamidopyrimidin-4-yl)oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide
4.2 InChl
InChI=1S/C30H29F3N6O3/c1-19(40)36-27-16-28(35-18-34-27)42-23-8-9-24-20(14-23)4-3-5-25(24)29(41)37-22-7-6-21(26(15-22)30(31,32)33)17-39-12-10-38(2)11-13-39/h3-9,14-16,18H,10-13,17H2,1-2H3,(H,37,41)(H,34,35,36,40)
4.3 InChlKey
MZZJNOOADWVFPD-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=O)NC1=CC(=NC=N1)OC2=CC3=C(C=C2)C(=CC=C3)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
