3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 62 0 0 0 0 0 0 0999 V2000
4.3076 4.3566 -1.6353 S 0 0 0 0 0 0 0 0 0 0 0 0
3.1087 -3.8118 0.9408 F 0 0 0 0 0 0 0 0 0 0 0 0
3.9904 -3.2732 -0.9724 F 0 0 0 0 0 0 0 0 0 0 0 0
5.0128 -2.7644 0.8713 F 0 0 0 0 0 0 0 0 0 0 0 0
-1.0842 -4.9704 0.0712 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6204 1.9240 -0.8451 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7304 2.7205 -0.0117 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5366 1.9160 0.1990 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.5155 0.3015 0.2774 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9900 4.2757 0.1926 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3263 -2.8936 -0.3178 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0343 -2.0127 -1.3616 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7648 -4.1708 -0.9406 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6225 -0.7852 -0.7623 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6543 0.9621 0.3942 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7920 2.1635 0.3407 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2762 3.4626 0.4125 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9280 0.8630 -0.2129 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7296 3.7561 0.5651 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4652 1.5237 -0.1071 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8878 0.3919 -0.6716 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5072 3.2723 -0.6329 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1401 -0.2035 1.0108 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5871 -0.3814 -0.2631 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3516 2.9860 0.1340 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0451 -1.5119 0.3415 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9206 -0.7782 -0.2775 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7702 1.4274 0.3484 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3334 4.4793 0.3318 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8255 -1.4195 0.9925 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0533 -5.7100 0.8816 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1356 -5.8938 -0.5540 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7751 -2.8107 0.2949 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4450 2.6091 0.9657 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5148 -2.3220 0.1520 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0427 -3.1304 0.4773 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3266 -1.7368 -2.1541 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8226 -2.5920 -1.8598 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5518 -4.7403 -1.4515 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0506 -3.8619 -1.7157 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1092 3.2580 1.4669 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8883 4.8295 0.7266 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8851 0.4049 -1.0866 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3352 1.6463 -1.5138 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1716 -0.1817 1.5093 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5533 -0.4633 -0.7598 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5438 -1.6663 -0.3184 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2890 3.5649 0.0545 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6271 5.5236 0.3778 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3764 -2.2820 1.4770 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7153 -5.0400 1.4381 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5345 -6.3125 1.6364 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6706 -6.3851 0.2775 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6323 -5.3421 -1.1079 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6290 -6.5888 -1.2431 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3920 -6.4785 0.2079 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5632 3.4125 0.2316 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4443 2.3424 1.3267 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8745 2.9784 1.8240 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 2 0 0 0 0
2 33 1 0 0 0 0
3 33 1 0 0 0 0
4 33 1 0 0 0 0
5 13 1 0 0 0 0
5 31 1 0 0 0 0
5 32 1 0 0 0 0
6 18 1 0 0 0 0
6 22 1 0 0 0 0
6 44 1 0 0 0 0
7 20 1 0 0 0 0
7 25 1 0 0 0 0
7 48 1 0 0 0 0
8 16 2 0 0 0 0
8 25 1 0 0 0 0
9 27 2 0 0 0 0
9 28 1 0 0 0 0
10 25 2 0 0 0 0
10 29 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 14 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
14 21 2 0 0 0 0
14 27 1 0 0 0 0
15 16 1 0 0 0 0
15 18 2 0 0 0 0
15 23 1 0 0 0 0
16 17 1 0 0 0 0
17 19 1 0 0 0 0
17 29 2 0 0 0 0
18 24 1 0 0 0 0
19 22 1 0 0 0 0
19 41 1 0 0 0 0
19 42 1 0 0 0 0
20 21 1 0 0 0 0
20 28 2 0 0 0 0
21 43 1 0 0 0 0
23 30 2 0 0 0 0
23 45 1 0 0 0 0
24 26 2 0 0 0 0
24 46 1 0 0 0 0
26 30 1 0 0 0 0
26 33 1 0 0 0 0
27 47 1 0 0 0 0
28 34 1 0 0 0 0
29 49 1 0 0 0 0
30 50 1 0 0 0 0
31 51 1 0 0 0 0
31 52 1 0 0 0 0
31 53 1 0 0 0 0
32 54 1 0 0 0 0
32 55 1 0 0 0 0
32 56 1 0 0 0 0
34 57 1 0 0 0 0
34 58 1 0 0 0 0
34 59 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[[5-[3-(dimethylamino)propyl]-2-methylpyridin-3-yl]amino]-9-(trifluoromethyl)-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione
4.2 InChl
InChI=1S/C24H25F3N6S/c1-14-19(9-15(12-28-14)5-4-8-33(2)3)31-23-29-13-16-10-21(34)30-20-11-17(24(25,26)27)6-7-18(20)22(16)32-23/h6-7,9,11-13H,4-5,8,10H2,1-3H3,(H,30,34)(H,29,31,32)
4.3 InChlKey
CODBZFJPKJDNDT-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C=C(C=N1)CCCN(C)C)NC2=NC=C3CC(=S)NC4=C(C3=N2)C=CC(=C4)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
