3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 44 0 1 0 0 0 0 0999 V2000
4.0342 3.0772 -0.9945 F 0 0 0 0 0 0 0 0 0 0 0 0
3.3656 1.4622 -2.2785 F 0 0 0 0 0 0 0 0 0 0 0 0
1.9535 2.9786 -1.6187 F 0 0 0 0 0 0 0 0 0 0 0 0
-1.3050 -1.6629 -1.4367 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7676 1.3503 -0.0817 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0035 -3.4357 -2.1210 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4545 -4.0003 0.4772 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1949 -1.2923 1.0125 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1258 -0.6042 0.7418 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3128 -0.2928 1.0735 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7877 -0.8174 -0.4690 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5018 -2.3687 -0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7014 0.2575 1.6875 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9918 -0.1667 -0.7473 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5505 0.6941 0.1956 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2275 -2.4991 -1.1494 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6221 0.4636 -0.0512 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9076 0.9037 1.4139 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0281 -0.1319 2.2548 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6607 1.3931 0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0665 0.7975 2.3120 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3827 1.5601 1.1878 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5806 -3.2701 0.2559 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9985 2.2095 -1.1957 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4370 1.1497 -1.3516 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3581 2.2450 0.8939 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0831 -1.8015 1.9814 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2108 0.4330 2.6417 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4621 -0.3636 -1.7062 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0688 0.3465 -0.9793 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3024 1.5613 2.1821 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7928 -0.7185 3.1384 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6287 0.9276 3.2322 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1947 2.2791 1.2522 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5969 -3.4509 -2.9356 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7609 -4.1008 -2.0350 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8064 1.4732 -2.1873 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3631 1.7316 -1.4174 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7194 0.0999 -1.4888 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3010 2.6714 0.5336 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6951 3.0908 1.1075 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5921 1.7170 1.8251 H 0 0 0 0 0 0 0 0 0 0 0 0
1 24 1 0 0 0 0
2 24 1 0 0 0 0
3 24 1 0 0 0 0
4 11 1 0 0 0 0
4 16 1 0 0 0 0
5 15 1 0 0 0 0
5 25 1 0 0 0 0
5 26 1 0 0 0 0
6 16 1 0 0 0 0
6 35 1 0 0 0 0
6 36 1 0 0 0 0
7 23 3 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 12 1 0 0 0 0
8 27 1 0 0 0 0
9 11 2 0 0 0 0
9 13 1 0 0 0 0
10 17 2 0 0 0 0
10 19 1 0 0 0 0
11 14 1 0 0 0 0
12 16 2 0 0 0 0
12 23 1 0 0 0 0
13 18 2 0 0 0 0
13 28 1 0 0 0 0
14 15 2 0 0 0 0
14 29 1 0 0 0 0
15 18 1 0 0 0 0
17 20 1 0 0 0 0
17 30 1 0 0 0 0
18 31 1 0 0 0 0
19 21 2 0 0 0 0
19 32 1 0 0 0 0
20 22 2 0 0 0 0
20 24 1 0 0 0 0
21 22 1 0 0 0 0
21 33 1 0 0 0 0
22 34 1 0 0 0 0
25 37 1 0 0 0 0
25 38 1 0 0 0 0
25 39 1 0 0 0 0
26 40 1 0 0 0 0
26 41 1 0 0 0 0
26 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-amino-7-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]-4H-chromene-3-carbonitrile
4.2 InChl
InChI=1S/C19H16F3N3O/c1-25(2)13-6-7-14-16(9-13)26-18(24)15(10-23)17(14)11-4-3-5-12(8-11)19(20,21)22/h3-9,17H,24H2,1-2H3
4.3 InChlKey
GVINXTXGDDSXFQ-UHFFFAOYSA-N
4.4 Canonical SMILES
CN(C)C1=CC2=C(C=C1)C(C(=C(O2)N)C#N)C3=CC(=CC=C3)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
