3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 51 0 0 0 0 0 0 0999 V2000
8.0056 -2.4414 0.2204 F 0 0 0 0 0 0 0 0 0 0 0 0
7.3495 -1.2684 1.9226 F 0 0 0 0 0 0 0 0 0 0 0 0
6.2482 -3.0526 1.3459 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.5406 0.7361 -0.9696 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9529 1.8618 -1.7659 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.1299 -1.5327 0.4372 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8226 0.7424 0.1039 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2607 -1.1370 0.3910 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.0814 -2.6789 0.7295 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5744 1.6724 -0.0867 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6169 2.1642 0.7344 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7560 1.9973 0.2241 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8931 0.8703 -1.1945 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9474 1.8394 0.4236 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2983 2.9664 1.8423 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0544 2.7956 1.3288 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2457 1.0411 -0.6811 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8844 1.5279 -0.5749 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2206 0.5575 -1.4886 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0293 3.2792 2.1363 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0182 0.1727 -0.3987 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8350 -0.5875 0.4384 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0127 -1.1473 -0.0570 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3791 0.3730 -1.7310 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3737 -0.9468 -1.3894 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5568 -0.1867 -2.2264 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8871 -1.9585 0.8384 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0730 -0.4105 -0.4045 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3827 -0.7492 -0.6770 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8378 -1.9051 -0.0765 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2414 -2.3522 -0.3121 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8213 -2.2426 0.9172 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1296 0.4565 -1.8475 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7601 2.2116 1.0452 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0834 3.3557 2.4871 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0815 3.0573 1.5716 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4463 -0.0663 -2.3494 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2619 3.9020 2.9952 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6365 0.5427 1.0847 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5571 -0.7454 1.4781 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8005 0.9478 -2.4399 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2871 -1.3742 -1.7935 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8389 -0.0313 -3.2638 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0080 -0.1430 -1.3208 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4983 -2.2845 -1.3747 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3763 -3.3911 0.0072 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1913 -2.8450 1.5602 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0310 -1.8512 0.2577 H 0 0 0 0 0 0 0 0 0 0 0 0
1 27 1 0 0 0 0
2 27 1 0 0 0 0
3 27 1 0 0 0 0
4 17 1 0 0 0 0
4 28 1 0 0 0 0
5 18 2 0 0 0 0
6 31 1 0 0 0 0
6 48 1 0 0 0 0
7 18 1 0 0 0 0
7 21 1 0 0 0 0
7 39 1 0 0 0 0
8 28 2 0 0 0 0
8 32 1 0 0 0 0
9 30 1 0 0 0 0
9 32 2 0 0 0 0
10 11 2 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
11 14 1 0 0 0 0
11 15 1 0 0 0 0
12 16 2 0 0 0 0
12 18 1 0 0 0 0
13 19 2 0 0 0 0
13 33 1 0 0 0 0
14 17 2 0 0 0 0
14 34 1 0 0 0 0
15 20 2 0 0 0 0
15 35 1 0 0 0 0
16 20 1 0 0 0 0
16 36 1 0 0 0 0
17 19 1 0 0 0 0
19 37 1 0 0 0 0
20 38 1 0 0 0 0
21 22 1 0 0 0 0
21 24 2 0 0 0 0
22 23 2 0 0 0 0
22 40 1 0 0 0 0
23 25 1 0 0 0 0
23 27 1 0 0 0 0
24 26 1 0 0 0 0
24 41 1 0 0 0 0
25 26 2 0 0 0 0
25 42 1 0 0 0 0
26 43 1 0 0 0 0
28 29 1 0 0 0 0
29 30 2 0 0 0 0
29 44 1 0 0 0 0
30 31 1 0 0 0 0
31 45 1 0 0 0 0
31 46 1 0 0 0 0
32 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-[6-(hydroxymethyl)pyrimidin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide
4.2 InChl
InChI=1S/C23H16F3N3O3/c24-23(25,26)15-4-2-5-16(10-15)29-22(31)20-6-1-3-14-9-18(7-8-19(14)20)32-21-11-17(12-30)27-13-28-21/h1-11,13,30H,12H2,(H,29,31)
4.3 InChlKey
JNLSTLQFDDAULK-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC(=CC(=C1)NC(=O)C2=CC=CC3=C2C=CC(=C3)OC4=NC=NC(=C4)CO)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
