3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 58 0 0 0 0 0 0 0999 V2000
9.6179 -1.9574 -0.2478 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2601 1.5407 -0.2207 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2243 -0.5592 0.3978 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5661 1.6348 0.0009 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2426 -0.7456 -0.0372 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.5662 2.5538 0.0505 N 0 0 0 0 0 0 0 0 0 0 0 0
7.5222 -0.9783 -0.9788 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4741 -0.3237 1.1340 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3841 0.6365 0.4058 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4091 -2.2199 -0.9613 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3394 -1.5802 1.1012 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0490 0.3590 -0.2666 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9000 1.3749 -0.1899 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1411 1.0375 -0.1268 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3179 0.8587 -0.0925 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0691 0.3355 0.0069 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4394 0.4494 0.0609 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1950 1.8750 -0.0472 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1066 2.3166 0.4550 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3282 0.2661 -0.8035 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7224 2.1472 0.4868 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9440 0.0970 -0.7718 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3444 -0.6596 0.0839 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9701 -0.4891 -0.0827 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6837 1.8289 0.0851 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6211 -0.5355 -0.4698 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9555 -1.8713 0.6610 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5030 -1.6160 -0.4468 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8372 -2.9517 0.6838 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1111 -2.8241 0.1298 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0289 -0.1723 -1.5251 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6224 -1.2598 -1.5316 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2589 -0.0681 2.1778 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0276 0.5119 0.6859 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8783 1.4868 -0.0831 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1892 0.9536 1.4387 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8965 -3.0782 -0.5095 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6817 -2.4984 -1.9844 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2962 -1.3868 1.5967 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8585 -2.4164 1.6233 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5656 -0.4736 0.2620 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1648 0.1084 -1.3244 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9068 2.9200 -0.0548 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5560 3.1798 0.9374 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9134 -0.4715 -1.3439 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1304 2.8906 1.0141 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5209 -0.7640 -1.2820 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2886 -1.3546 -0.0942 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6299 2.3499 0.1302 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9506 0.3924 -0.9312 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9935 -2.0090 1.1445 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4945 -1.5173 -0.8788 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5364 -3.8896 1.1417 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7984 -3.6648 0.1494 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 11 1 0 0 0 0
2 12 1 0 0 0 0
2 13 1 0 0 0 0
3 7 1 0 0 0 0
3 8 1 0 0 0 0
3 9 1 0 0 0 0
4 6 1 0 0 0 0
4 16 1 0 0 0 0
4 18 1 0 0 0 0
5 16 1 0 0 0 0
5 24 2 0 0 0 0
6 25 2 0 0 0 0
7 10 1 0 0 0 0
7 31 1 0 0 0 0
7 32 1 0 0 0 0
8 11 1 0 0 0 0
8 33 1 0 0 0 0
8 34 1 0 0 0 0
9 12 1 0 0 0 0
9 35 1 0 0 0 0
9 36 1 0 0 0 0
10 37 1 0 0 0 0
10 38 1 0 0 0 0
11 39 1 0 0 0 0
11 40 1 0 0 0 0
12 41 1 0 0 0 0
12 42 1 0 0 0 0
13 19 2 0 0 0 0
13 20 1 0 0 0 0
14 15 1 0 0 0 0
14 21 2 0 0 0 0
14 22 1 0 0 0 0
15 18 2 0 0 0 0
15 24 1 0 0 0 0
16 17 2 0 0 0 0
17 23 1 0 0 0 0
17 25 1 0 0 0 0
18 43 1 0 0 0 0
19 21 1 0 0 0 0
19 44 1 0 0 0 0
20 22 2 0 0 0 0
20 45 1 0 0 0 0
21 46 1 0 0 0 0
22 47 1 0 0 0 0
23 26 2 0 0 0 0
23 27 1 0 0 0 0
24 48 1 0 0 0 0
25 49 1 0 0 0 0
26 28 1 0 0 0 0
26 50 1 0 0 0 0
27 29 2 0 0 0 0
27 51 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
4-[2-[4-(3-phenylpyrazolo[1,5-a]pyrimidin-6-yl)phenoxy]ethyl]morpholine
4.2 InChl
InChI=1S/C24H24N4O2/c1-2-4-20(5-3-1)23-17-26-28-18-21(16-25-24(23)28)19-6-8-22(9-7-19)30-15-12-27-10-13-29-14-11-27/h1-9,16-18H,10-15H2
4.3 InChlKey
SKZQZGSPYYHTQG-UHFFFAOYSA-N
4.4 Canonical SMILES
C1COCCN1CCOC2=CC=C(C=C2)C3=CN4C(=C(C=N4)C5=CC=CC=C5)N=C3
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
