3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 55 0 0 0 0 0 0 0999 V2000
1.5200 -1.9654 0.4771 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3237 -0.5798 0.2170 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3110 -1.5057 0.2580 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2045 1.7623 0.0929 N 0 0 0 0 0 0 0 0 0 0 0 0
7.4607 0.3051 0.5474 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3805 0.4795 0.0492 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5212 -0.8651 0.1149 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8978 0.6767 0.1137 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0160 -0.8582 0.3346 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8268 0.4084 0.2877 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3689 1.5452 -0.0839 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7544 -1.6523 0.0172 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2977 0.3752 0.3475 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1627 1.5805 0.1722 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3602 1.7021 0.8847 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3220 2.4068 -1.1798 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0224 -0.3190 -0.6171 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5373 -1.5820 -1.1350 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1446 -2.4715 1.0766 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9712 1.0371 1.3666 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4262 -0.3525 -0.5644 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1165 0.3173 0.4674 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3668 1.0035 1.4189 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3049 2.7205 0.7574 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2665 3.4252 -1.3072 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7104 -2.3309 -1.2281 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3177 -3.2204 0.9837 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2581 3.5821 -0.3386 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1804 -1.0435 -1.5223 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1006 -3.1501 -0.1687 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5654 -1.0577 -1.4426 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1514 -0.3735 -0.3971 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1652 -2.4653 -0.0251 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7200 2.5127 0.1249 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5016 -0.8361 -1.4218 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4100 1.0435 1.7485 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5587 2.2967 -1.9463 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2470 -0.9538 -1.9737 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5479 -2.5360 1.9833 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4312 1.5827 2.1368 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8707 1.5291 2.2280 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0762 2.8433 1.5120 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2308 4.0956 -2.1610 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3195 -2.2771 -2.1257 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6220 -3.8578 1.8087 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9935 4.3750 -0.4378 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6924 -1.5747 -2.3363 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0140 -3.7332 -0.2410 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1640 -1.5869 -2.1747 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2302 -0.3495 -0.2835 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 2 0 0 0 0
2 3 1 0 0 0 0
2 8 1 0 0 0 0
2 9 1 0 0 0 0
3 7 1 0 0 0 0
3 33 1 0 0 0 0
4 8 2 0 0 0 0
4 14 1 0 0 0 0
5 22 1 0 0 0 0
5 32 2 0 0 0 0
6 7 2 0 0 0 0
6 8 1 0 0 0 0
6 11 1 0 0 0 0
7 12 1 0 0 0 0
9 10 1 0 0 0 0
10 13 1 0 0 0 0
10 14 2 0 0 0 0
11 15 2 0 0 0 0
11 16 1 0 0 0 0
12 18 2 0 0 0 0
12 19 1 0 0 0 0
13 17 2 0 0 0 0
13 20 1 0 0 0 0
14 34 1 0 0 0 0
15 24 1 0 0 0 0
15 36 1 0 0 0 0
16 25 2 0 0 0 0
16 37 1 0 0 0 0
17 21 1 0 0 0 0
17 35 1 0 0 0 0
18 26 1 0 0 0 0
18 38 1 0 0 0 0
19 27 2 0 0 0 0
19 39 1 0 0 0 0
20 23 2 0 0 0 0
20 40 1 0 0 0 0
21 22 2 0 0 0 0
21 29 1 0 0 0 0
22 23 1 0 0 0 0
23 41 1 0 0 0 0
24 28 2 0 0 0 0
24 42 1 0 0 0 0
25 28 1 0 0 0 0
25 43 1 0 0 0 0
26 30 2 0 0 0 0
26 44 1 0 0 0 0
27 30 1 0 0 0 0
27 45 1 0 0 0 0
28 46 1 0 0 0 0
29 31 2 0 0 0 0
29 47 1 0 0 0 0
30 48 1 0 0 0 0
31 32 1 0 0 0 0
31 49 1 0 0 0 0
32 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2,3-diphenyl-6-quinolin-6-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one
4.2 InChl
InChI=1S/C27H18N4O/c32-27-22(20-13-14-23-21(16-20)12-7-15-28-23)17-29-26-24(18-8-3-1-4-9-18)25(30-31(26)27)19-10-5-2-6-11-19/h1-17,30H
4.3 InChlKey
VGWAPISXSPOLIQ-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)C2=C(NN3C2=NC=C(C3=O)C4=CC5=C(C=C4)N=CC=C5)C6=CC=CC=C6
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
