3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 39 0 1 0 0 0 0 0999 V2000
-4.6896 -1.5422 -1.1942 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.9702 0.5967 -1.4182 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.3412 -0.3503 0.5036 F 0 0 0 0 0 0 0 0 0 0 0 0
3.1667 0.4183 -0.9975 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1411 -1.9173 -0.5341 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5085 -2.8084 0.2564 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1765 2.7224 -1.2896 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6785 4.0957 0.9417 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0013 0.5428 1.0020 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6990 -0.6983 0.5785 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6939 -0.6464 -0.3618 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4180 0.3106 0.5975 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6059 1.7652 0.2872 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6344 -2.0566 0.9388 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6090 1.6629 -0.6344 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7394 0.1280 -0.7475 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4220 0.2774 1.5652 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7535 -2.6902 1.9349 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1856 -2.3648 -1.4235 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0647 -0.0883 -1.1247 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7474 0.0612 1.1881 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0687 -0.1217 -0.1569 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0936 3.0527 0.6490 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4861 -0.3496 -0.5603 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1085 0.6681 2.0869 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0160 0.1545 -1.5280 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1864 0.4181 2.6168 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2264 -2.9047 1.4965 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1737 -3.6326 2.3020 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6067 -2.0370 2.8011 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5512 -1.5268 -2.0212 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7715 -3.1344 -2.0798 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9983 -2.7740 -0.8182 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3060 -0.2278 -2.1752 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5143 0.0391 1.9573 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8645 3.6692 -1.1176 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9173 2.5435 -1.9556 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 15 1 0 0 0 0
5 6 1 0 0 0 0
5 11 1 0 0 0 0
5 19 1 0 0 0 0
6 14 2 0 0 0 0
7 15 1 0 0 0 0
7 36 1 0 0 0 0
7 37 1 0 0 0 0
8 23 3 0 0 0 0
9 10 1 0 0 0 0
9 12 1 0 0 0 0
9 13 1 0 0 0 0
9 25 1 0 0 0 0
10 11 2 0 0 0 0
10 14 1 0 0 0 0
12 16 2 0 0 0 0
12 17 1 0 0 0 0
13 15 2 0 0 0 0
13 23 1 0 0 0 0
14 18 1 0 0 0 0
16 20 1 0 0 0 0
16 26 1 0 0 0 0
17 21 2 0 0 0 0
17 27 1 0 0 0 0
18 28 1 0 0 0 0
18 29 1 0 0 0 0
18 30 1 0 0 0 0
19 31 1 0 0 0 0
19 32 1 0 0 0 0
19 33 1 0 0 0 0
20 22 2 0 0 0 0
20 34 1 0 0 0 0
21 22 1 0 0 0 0
21 35 1 0 0 0 0
22 24 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-amino-1,3-dimethyl-4-[4-(trifluoromethyl)phenyl]-4H-pyrano[2,3-c]pyrazole-5-carbonitrile
4.2 InChl
InChI=1S/C16H13F3N4O/c1-8-12-13(9-3-5-10(6-4-9)16(17,18)19)11(7-20)14(21)24-15(12)23(2)22-8/h3-6,13H,21H2,1-2H3
4.3 InChlKey
IJCMHHSFXFMZAI-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=NN(C2=C1C(C(=C(O2)N)C#N)C3=CC=C(C=C3)C(F)(F)F)C
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
