3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 56 0 1 0 0 0 0 0999 V2000
3.6306 -1.9100 0.2150 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4377 0.4231 1.7605 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5180 3.6144 -0.3753 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5211 -3.1076 0.7666 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8567 -3.2362 0.9189 N 0 0 0 0 0 0 0 0 0 0 0 0
5.4078 -0.6621 -0.5955 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0243 2.1306 -2.4221 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6385 -0.0628 -0.9384 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3097 -1.3168 -0.2164 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1436 -1.9807 0.0833 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0339 1.0099 -0.0915 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1592 0.1027 -1.0578 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3082 -2.1451 0.3080 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2355 -1.6744 -0.2021 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0463 -0.7756 -0.5077 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4617 1.2057 1.2208 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0331 1.8181 -0.6288 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9846 -0.9162 0.6993 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8223 -2.1350 -1.3779 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3295 -0.6098 0.4356 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5414 2.8243 0.1479 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8871 2.2118 1.9975 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9247 -1.0784 -0.7598 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1572 -1.8397 -1.6562 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1143 3.0211 1.4611 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6373 1.2233 -1.8116 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0968 0.1520 1.3319 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2696 -0.7719 -1.0235 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4318 0.4469 1.0541 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0171 -0.0142 -0.1213 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8132 0.6936 3.1095 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9071 3.3589 -1.7242 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2008 -0.0998 -1.9442 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0745 -3.8319 1.1487 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2637 1.6235 -1.6539 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5221 -0.5593 1.6190 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2529 -2.7261 -2.0914 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1668 2.4226 3.0239 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5939 -2.2101 -2.5814 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5592 3.8033 2.0701 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9850 -1.3665 -0.1539 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8363 0.1105 -1.0885 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6595 0.5239 2.2563 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7477 -1.1217 -1.9361 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0140 1.0374 1.7556 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0564 0.2159 -0.3373 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9823 0.5208 3.8019 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2455 1.6943 3.2155 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5996 -0.0215 3.3730 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0806 3.5318 -2.4217 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6929 4.0789 -1.9753 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3430 2.3598 -1.8345 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 15 1 0 0 0 0
2 16 1 0 0 0 0
2 31 1 0 0 0 0
3 21 1 0 0 0 0
3 32 1 0 0 0 0
4 5 1 0 0 0 0
4 10 1 0 0 0 0
4 34 1 0 0 0 0
5 13 2 0 0 0 0
6 15 1 0 0 0 0
6 41 1 0 0 0 0
6 42 1 0 0 0 0
7 26 3 0 0 0 0
8 9 1 0 0 0 0
8 11 1 0 0 0 0
8 12 1 0 0 0 0
8 33 1 0 0 0 0
9 10 2 0 0 0 0
9 13 1 0 0 0 0
10 14 1 0 0 0 0
11 16 2 0 0 0 0
11 17 1 0 0 0 0
12 15 2 0 0 0 0
12 26 1 0 0 0 0
14 18 2 0 0 0 0
14 19 1 0 0 0 0
16 22 1 0 0 0 0
17 21 2 0 0 0 0
17 35 1 0 0 0 0
18 20 1 0 0 0 0
18 36 1 0 0 0 0
19 24 2 0 0 0 0
19 37 1 0 0 0 0
20 23 1 0 0 0 0
20 27 2 0 0 0 0
21 25 1 0 0 0 0
22 25 2 0 0 0 0
22 38 1 0 0 0 0
23 24 1 0 0 0 0
23 28 2 0 0 0 0
24 39 1 0 0 0 0
25 40 1 0 0 0 0
27 29 1 0 0 0 0
27 43 1 0 0 0 0
28 30 1 0 0 0 0
28 44 1 0 0 0 0
29 30 2 0 0 0 0
29 45 1 0 0 0 0
30 46 1 0 0 0 0
31 47 1 0 0 0 0
31 48 1 0 0 0 0
31 49 1 0 0 0 0
32 50 1 0 0 0 0
32 51 1 0 0 0 0
32 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-amino-4-(2,5-dimethoxyphenyl)-3-naphthalen-2-yl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
4.2 InChl
InChI=1S/C25H20N4O3/c1-30-17-9-10-20(31-2)18(12-17)21-19(13-26)24(27)32-25-22(21)23(28-29-25)16-8-7-14-5-3-4-6-15(14)11-16/h3-12,21H,27H2,1-2H3,(H,28,29)
4.3 InChlKey
CLMQBVUFKIKYLU-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC(=C(C=C1)OC)C2C(=C(OC3=NNC(=C23)C4=CC5=CC=CC=C5C=C4)N)C#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
