3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 48 0 1 0 0 0 0 0999 V2000
-2.6600 -2.6460 1.9258 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.2942 -1.8062 0.0193 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.8725 -3.8404 0.5579 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.7430 3.6421 0.6794 F 0 0 0 0 0 0 0 0 0 0 0 0
-2.3510 4.9725 -0.3308 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.5422 3.5749 -1.4847 F 0 0 0 0 0 0 0 0 0 0 0 0
0.3880 -3.1290 -1.9803 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3192 -1.3034 -0.8739 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7644 1.2268 1.5104 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5744 -2.4436 -0.0168 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3380 -0.3178 0.2473 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3515 -1.1487 -1.9052 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7395 -1.1312 -1.2831 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7022 0.3132 0.5058 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8299 -0.0785 -0.2197 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2435 0.7351 0.0948 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3786 -2.3466 -1.0240 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0595 0.4977 0.1102 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7782 0.8206 1.0406 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2652 1.6125 -0.9895 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6027 -3.4591 -0.0300 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1363 1.4430 1.1242 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9696 1.7705 1.7881 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7783 1.7830 0.9021 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7348 2.5749 -1.1282 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7565 2.6602 -0.1824 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8694 -2.9386 0.6229 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1039 -4.7289 0.6487 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8241 3.6911 -0.3286 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1429 -0.8981 1.1581 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1524 -0.2173 -2.4451 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2967 -1.9570 -2.6411 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4805 -0.9453 -2.0691 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9631 -2.1045 -0.8297 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9628 0.2101 -0.4214 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8070 0.1505 1.8954 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0564 1.5768 -1.7310 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5128 -1.8675 0.8115 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8362 -3.6993 -1.0741 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0809 1.9032 1.3896 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9725 2.4998 2.5913 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5641 1.8338 1.6506 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7076 3.2564 -1.9743 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8350 -4.5411 1.6942 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8694 -5.5113 0.6284 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2118 -5.1181 0.1460 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 29 1 0 0 0 0
5 29 1 0 0 0 0
6 29 1 0 0 0 0
7 17 2 0 0 0 0
8 11 1 0 0 0 0
8 12 1 0 0 0 0
8 17 1 0 0 0 0
9 14 1 0 0 0 0
9 23 2 0 0 0 0
10 17 1 0 0 0 0
10 21 1 0 0 0 0
10 38 1 0 0 0 0
11 14 1 0 0 0 0
11 16 1 0 0 0 0
11 30 1 0 0 0 0
12 13 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 15 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 15 2 0 0 0 0
15 18 1 0 0 0 0
16 19 2 0 0 0 0
16 20 1 0 0 0 0
18 22 2 0 0 0 0
18 35 1 0 0 0 0
19 24 1 0 0 0 0
19 36 1 0 0 0 0
20 25 2 0 0 0 0
20 37 1 0 0 0 0
21 27 1 0 0 0 0
21 28 1 0 0 0 0
21 39 1 0 0 0 0
22 23 1 0 0 0 0
22 40 1 0 0 0 0
23 41 1 0 0 0 0
24 26 2 0 0 0 0
24 42 1 0 0 0 0
25 26 1 0 0 0 0
25 43 1 0 0 0 0
26 29 1 0 0 0 0
28 44 1 0 0 0 0
28 45 1 0 0 0 0
28 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(8R)-8-[4-(trifluoromethyl)phenyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]-6,8-dihydro-5H-1,7-naphthyridine-7-carboxamide
4.2 InChl
InChI=1S/C19H17F6N3O/c1-11(18(20,21)22)27-17(29)28-10-8-12-3-2-9-26-15(12)16(28)13-4-6-14(7-5-13)19(23,24)25/h2-7,9,11,16H,8,10H2,1H3,(H,27,29)/t11-,16+/m0/s1
4.3 InChlKey
DDBWYSSPWMXBIY-MEDUHNTESA-N
4.4 Canonical SMILES
CC(C(F)(F)F)NC(=O)N1CCC2=C(C1C3=CC=C(C=C3)C(F)(F)F)N=CC=C2
4.5 lsomeric SMILES
C[C@@H](C(F)(F)F)NC(=O)N1CCC2=C([C@H]1C3=CC=C(C=C3)C(F)(F)F)N=CC=C2
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
