3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
67 70 0 1 0 0 0 0 0999 V2000
-3.8941 3.9201 -0.0721 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.8598 3.5456 -0.9086 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.5505 3.4051 1.2393 F 0 0 0 0 0 0 0 0 0 0 0 0
0.0523 -3.7674 -1.0990 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9562 2.1786 -0.2953 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1620 2.6019 0.2751 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3214 0.1733 -0.9467 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4795 -2.0500 -0.7525 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.4065 -0.6428 -0.1148 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6825 -2.0747 0.4353 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1431 -0.7016 -0.1020 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6711 -0.7325 -0.0146 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9638 -2.9247 0.5629 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0034 -2.1942 -0.2806 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0472 -1.9560 1.7721 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2675 -2.7135 -0.5440 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7165 0.3980 -0.5746 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4988 -3.3300 2.2617 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8444 -1.2819 2.8127 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8306 1.3815 0.5982 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5137 0.9037 -1.7805 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6311 -2.7952 -1.2635 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6421 -0.5917 -0.6472 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2995 1.6968 0.8809 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9430 1.2282 -1.3594 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8690 -2.5087 -0.4238 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0574 -0.1337 -0.4183 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1247 -1.0300 -0.3273 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3440 1.2286 -0.2994 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8370 3.3363 1.4445 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6513 1.6507 -0.0900 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6370 0.6841 -0.0052 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9800 3.0958 0.0368 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8762 -0.5739 -1.1589 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7934 0.1772 0.4472 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9379 -0.4914 1.0201 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8725 -3.9652 0.2359 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3522 -2.9863 1.5820 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8751 -2.4475 -1.3405 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0203 -2.4686 0.0155 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9553 -1.3522 1.7201 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8293 1.0663 -0.9666 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1856 -0.5490 -0.2768 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3379 -4.0224 2.3990 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2227 -3.7987 1.5883 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9959 -3.2366 3.2346 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7287 -1.8579 3.0927 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1576 -0.2757 2.5246 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2729 -1.1556 3.7416 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3906 0.9451 1.5024 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5217 0.1559 -2.5819 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0453 1.8116 -2.1820 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7799 -2.4902 -2.3067 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4207 -3.8701 -1.2585 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2939 -0.1707 -1.5978 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0836 -0.1512 0.1647 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8257 0.8023 1.2360 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4209 2.4646 1.6484 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4879 1.6647 -2.2025 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4828 0.3258 -1.0490 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7323 -2.8978 0.5924 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7371 -3.0121 -0.8636 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5361 1.9527 -0.3719 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7282 3.7009 1.9603 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2520 4.2090 1.1393 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2197 2.7405 2.1244 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6761 0.9522 0.1591 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 16 2 0 0 0 0
5 24 1 0 0 0 0
5 25 1 0 0 0 0
6 20 1 0 0 0 0
6 30 1 0 0 0 0
7 12 1 0 0 0 0
7 17 1 0 0 0 0
7 42 1 0 0 0 0
8 16 1 0 0 0 0
8 22 1 0 0 0 0
8 23 1 0 0 0 0
9 28 1 0 0 0 0
9 32 2 0 0 0 0
10 11 1 0 0 0 0
10 13 1 0 0 0 0
10 15 1 0 0 0 0
10 16 1 0 0 0 0
11 12 1 0 0 0 0
11 34 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
13 14 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
15 18 1 0 0 0 0
15 19 1 0 0 0 0
15 41 1 0 0 0 0
17 20 1 0 0 0 0
17 21 1 0 0 0 0
17 43 1 0 0 0 0
18 44 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
19 47 1 0 0 0 0
19 48 1 0 0 0 0
19 49 1 0 0 0 0
20 24 1 0 0 0 0
20 50 1 0 0 0 0
21 25 1 0 0 0 0
21 51 1 0 0 0 0
21 52 1 0 0 0 0
22 26 1 0 0 0 0
22 53 1 0 0 0 0
22 54 1 0 0 0 0
23 27 1 0 0 0 0
23 55 1 0 0 0 0
23 56 1 0 0 0 0
24 57 1 0 0 0 0
24 58 1 0 0 0 0
25 59 1 0 0 0 0
25 60 1 0 0 0 0
26 28 1 0 0 0 0
26 61 1 0 0 0 0
26 62 1 0 0 0 0
27 28 2 0 0 0 0
27 29 1 0 0 0 0
29 31 2 0 0 0 0
29 63 1 0 0 0 0
30 64 1 0 0 0 0
30 65 1 0 0 0 0
30 66 1 0 0 0 0
31 32 1 0 0 0 0
31 33 1 0 0 0 0
32 67 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1S,3R)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-propan-2-ylcyclopentyl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone
4.2 InChl
InChI=1S/C24H34F3N3O3/c1-15(2)23(7-4-18(11-23)29-20-6-9-33-14-21(20)32-3)22(31)30-8-5-19-16(13-30)10-17(12-28-19)24(25,26)27/h10,12,15,18,20-21,29H,4-9,11,13-14H2,1-3H3/t18-,20+,21-,23+/m1/s1
4.3 InChlKey
MTMDXAIUENDNDL-RJSMDTJLSA-N
4.4 Canonical SMILES
CC(C)C1(CCC(C1)NC2CCOCC2OC)C(=O)N3CCC4=C(C3)C=C(C=N4)C(F)(F)F
4.5 lsomeric SMILES
CC(C)[C@@]1(CC[C@H](C1)N[C@H]2CCOC[C@H]2OC)C(=O)N3CCC4=C(C3)C=C(C=N4)C(F)(F)F
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
