3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 57 0 1 0 0 0 0 0999 V2000
2.3146 2.2341 -1.4181 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7250 -4.8068 0.0254 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8436 -0.7515 -2.8990 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8651 0.5960 -2.9653 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7235 3.8869 0.0893 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5916 2.2825 3.0982 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6431 0.0518 0.4871 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5671 -0.6266 1.5056 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1278 -0.1422 -0.9181 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2975 -0.6094 0.4771 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5022 1.5755 0.7731 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9454 0.0255 1.4882 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9553 -0.5641 2.9008 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4312 0.9376 -1.7557 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4169 -1.2428 -1.6932 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8304 2.5399 -0.1349 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8404 0.1288 0.1514 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1838 -1.9631 0.7931 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0921 -0.4868 0.1420 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0677 -2.5788 0.7837 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3373 -2.6907 -1.4349 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2056 -1.8407 0.4583 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9986 1.9666 2.0587 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2718 0.2792 -0.1961 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1880 -4.0267 1.1207 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3576 -0.3467 -0.8083 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3236 1.6433 0.0900 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4953 0.3916 -1.1345 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4611 2.3816 -0.2361 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5471 1.7557 -0.8484 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7614 -1.6754 1.2662 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6045 -0.4838 2.2017 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4283 -0.0502 0.5089 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9271 1.0803 1.7800 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3157 0.2927 3.4792 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8666 -0.6151 2.9679 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3178 -1.4339 3.4663 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7516 1.1620 -0.1680 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0267 -2.5907 1.0530 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1376 -1.2744 -3.7147 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3031 -3.0414 -1.4833 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8957 -3.2517 -2.1937 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7723 -2.9634 -0.4718 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1694 -2.3425 0.4885 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3850 4.2441 0.9730 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9892 4.5259 -0.6493 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5894 -4.2653 2.0069 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2249 -4.3076 1.3345 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3512 -1.3989 -1.0794 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5168 2.1675 0.5952 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8060 -5.7401 0.2859 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3384 -0.0937 -1.6176 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5049 3.4424 -0.0070 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4328 2.3306 -1.1022 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 16 1 0 0 0 0
2 25 1 0 0 0 0
2 51 1 0 0 0 0
3 4 1 0 0 0 0
3 15 1 0 0 0 0
3 40 1 0 0 0 0
4 14 2 0 0 0 0
5 16 1 0 0 0 0
5 45 1 0 0 0 0
5 46 1 0 0 0 0
6 23 3 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
8 12 1 0 0 0 0
8 13 1 0 0 0 0
8 31 1 0 0 0 0
9 14 1 0 0 0 0
9 15 2 0 0 0 0
10 17 1 0 0 0 0
10 18 2 0 0 0 0
11 16 2 0 0 0 0
11 23 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
15 21 1 0 0 0 0
17 19 2 0 0 0 0
17 38 1 0 0 0 0
18 20 1 0 0 0 0
18 39 1 0 0 0 0
19 22 1 0 0 0 0
19 24 1 0 0 0 0
20 22 2 0 0 0 0
20 25 1 0 0 0 0
21 41 1 0 0 0 0
21 42 1 0 0 0 0
21 43 1 0 0 0 0
22 44 1 0 0 0 0
24 26 2 0 0 0 0
24 27 1 0 0 0 0
25 47 1 0 0 0 0
25 48 1 0 0 0 0
26 28 1 0 0 0 0
26 49 1 0 0 0 0
27 29 2 0 0 0 0
27 50 1 0 0 0 0
28 30 2 0 0 0 0
28 52 1 0 0 0 0
29 30 1 0 0 0 0
29 53 1 0 0 0 0
30 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-amino-4-[3-(hydroxymethyl)-5-phenylphenyl]-3-methyl-4-propan-2-yl-2H-pyrano[2,3-c]pyrazole-5-carbonitrile
4.2 InChl
InChI=1S/C24H24N4O2/c1-14(2)24(20(12-25)22(26)30-23-21(24)15(3)27-28-23)19-10-16(13-29)9-18(11-19)17-7-5-4-6-8-17/h4-11,14,29H,13,26H2,1-3H3,(H,27,28)
4.3 InChlKey
VVVOFJZXKJKHTD-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C2C(=NN1)OC(=C(C2(C3=CC(=CC(=C3)C4=CC=CC=C4)CO)C(C)C)C#N)N
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
