3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
60 64 0 1 0 0 0 0 0999 V2000
2.5758 1.8052 0.2842 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1220 1.5357 -0.7727 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2010 -1.1730 -0.5792 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3918 -0.4230 -0.1323 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4995 1.0611 -0.1470 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6846 0.2556 -0.6032 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5386 -2.2569 -0.8749 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9964 -0.1844 1.1550 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9051 0.2801 1.7871 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9659 1.5431 0.4407 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5322 2.5190 1.4687 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0494 2.3972 1.5450 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6745 1.6915 -0.9064 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6825 2.5149 0.1595 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8357 0.7446 -0.0091 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6759 -2.7835 -0.6470 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9130 -3.5809 -0.6080 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5376 -1.4315 -0.4312 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3349 0.1022 -0.4345 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3685 -3.2375 -0.9148 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5928 -3.5806 0.7826 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9473 -3.1512 -1.6762 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3322 1.5253 -0.4760 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8154 1.3832 -0.6778 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5807 0.5455 0.1334 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4244 2.1103 -1.7005 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9550 0.4350 -0.0780 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7988 1.9999 -1.9120 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5641 1.1622 -1.1007 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4298 -1.3918 1.6185 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5614 -1.7417 2.6236 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6442 -0.6755 2.6832 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1589 0.5428 0.8537 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0830 2.3350 2.4519 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2529 3.5461 1.1994 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4508 3.1756 2.2036 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3170 1.4310 1.9914 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4335 2.6620 -1.3595 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3018 0.9375 -1.6088 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5459 3.5295 -0.2342 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7617 2.3465 0.2430 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5592 1.6530 -1.6863 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6526 -4.6256 -0.8280 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0367 -4.2416 -1.1377 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9469 -2.5809 1.0568 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4527 -4.2587 0.7913 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8913 -3.9123 1.5559 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3147 -2.1352 -1.4947 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5018 -3.1733 -2.6768 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8083 -3.8281 -1.6733 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2416 -0.5482 -0.8824 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9283 2.1826 -1.2578 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1063 2.0469 0.4616 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8453 2.7688 -2.3424 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5901 -0.1890 0.5451 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2733 2.5671 -2.7074 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6350 1.0805 -1.2625 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2807 -1.9208 1.2105 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5857 -2.6411 3.2208 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7946 -0.5560 3.3399 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 15 1 0 0 0 0
2 13 1 0 0 0 0
2 14 1 0 0 0 0
2 42 1 0 0 0 0
3 7 1 0 0 0 0
3 18 1 0 0 0 0
3 19 1 0 0 0 0
4 15 2 0 0 0 0
4 18 1 0 0 0 0
5 15 1 0 0 0 0
5 19 2 0 0 0 0
6 19 1 0 0 0 0
6 23 1 0 0 0 0
6 51 1 0 0 0 0
7 20 2 0 0 0 0
8 9 1 0 0 0 0
8 25 1 0 0 0 0
8 30 1 0 0 0 0
9 32 2 0 0 0 0
10 11 1 0 0 0 0
10 13 1 0 0 0 0
10 33 1 0 0 0 0
11 12 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 14 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
16 17 1 0 0 0 0
16 18 2 0 0 0 0
16 20 1 0 0 0 0
17 21 1 0 0 0 0
17 22 1 0 0 0 0
17 43 1 0 0 0 0
20 44 1 0 0 0 0
21 45 1 0 0 0 0
21 46 1 0 0 0 0
21 47 1 0 0 0 0
22 48 1 0 0 0 0
22 49 1 0 0 0 0
22 50 1 0 0 0 0
23 24 1 0 0 0 0
23 52 1 0 0 0 0
23 53 1 0 0 0 0
24 25 1 0 0 0 0
24 26 2 0 0 0 0
25 27 2 0 0 0 0
26 28 1 0 0 0 0
26 54 1 0 0 0 0
27 29 1 0 0 0 0
27 55 1 0 0 0 0
28 29 2 0 0 0 0
28 56 1 0 0 0 0
29 57 1 0 0 0 0
30 31 2 0 0 0 0
30 58 1 0 0 0 0
31 32 1 0 0 0 0
31 59 1 0 0 0 0
32 60 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-piperidin-3-yloxy-8-propan-2-yl-N-[(2-pyrazol-1-ylphenyl)methyl]pyrazolo[1,5-a][1,3,5]triazin-4-amine
4.2 InChl
InChI=1S/C23H28N8O/c1-16(2)19-15-27-31-21(19)28-23(32-18-8-5-10-24-14-18)29-22(31)25-13-17-7-3-4-9-20(17)30-12-6-11-26-30/h3-4,6-7,9,11-12,15-16,18,24H,5,8,10,13-14H2,1-2H3,(H,25,28,29)
4.3 InChlKey
LSGRZENCFIIHNV-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)C1=C2N=C(N=C(N2N=C1)NCC3=CC=CC=C3N4C=CC=N4)OC5CCCNC5
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
