3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
64 69 0 0 0 0 0 0 0999 V2000
0.3760 3.3826 2.2837 F 0 0 0 0 0 0 0 0 0 0 0 0
0.4323 3.2906 -2.4627 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.8375 3.2026 -0.1608 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4611 -3.1056 0.0215 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.7826 -3.3796 -0.0145 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0481 3.6401 0.1987 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1086 -4.4022 0.0503 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2030 -1.1917 0.0214 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4030 -2.8876 0.0787 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9289 -2.7247 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6479 -3.2442 -1.2562 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6718 -3.1952 1.2613 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1331 -2.8825 -1.2277 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1560 -2.8353 1.1904 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4018 -2.2465 0.0154 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7219 -3.0359 0.0420 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0459 4.6049 0.6811 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5684 2.9208 -0.9724 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7898 4.3111 -0.1214 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2261 -4.3533 0.0628 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3528 3.8834 0.9971 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8873 2.2396 -0.6182 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3766 3.3597 -0.0903 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0610 -2.5291 0.0464 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5380 1.5969 -0.0305 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9035 2.9433 1.1323 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9306 2.8948 -1.2830 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6589 0.6828 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4522 -0.6944 0.0250 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9842 2.0620 1.1622 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0112 2.0134 -1.2531 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1454 -3.3650 0.0746 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5663 -1.5532 0.0542 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9437 1.2233 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8459 -1.0029 0.0572 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0419 0.3768 0.0319 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9248 -1.6262 -0.0215 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1820 -2.8206 -2.1541 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5386 -4.3339 -1.3331 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5644 -4.2810 1.3826 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2229 -2.7369 2.1507 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6312 -3.3179 -2.1008 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2623 -1.7959 -1.3015 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2862 -1.7467 1.2193 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6708 -3.2363 2.0703 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7093 -4.3971 0.0061 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5433 -1.1738 -0.0068 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6895 5.1009 1.5912 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2270 5.3756 -0.0794 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7328 3.6155 -1.8066 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8674 2.1485 -1.3058 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5735 5.0901 0.6237 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8428 4.8467 -1.0789 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7709 -5.2866 0.0866 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2314 3.1672 1.8189 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1150 4.6085 1.2999 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7506 1.4667 0.1482 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3064 1.7542 -1.5055 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3818 1.7467 2.1239 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4305 1.6605 -2.1923 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0705 -4.4456 0.0951 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1036 2.2986 -0.0167 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7165 -1.6554 0.0796 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0480 0.7846 0.0348 H 0 0 0 0 0 0 0 0 0 0 0 0
1 26 1 0 0 0 0
2 27 1 0 0 0 0
3 21 1 0 0 0 0
3 22 1 0 0 0 0
4 7 1 0 0 0 0
4 10 1 0 0 0 0
4 15 1 0 0 0 0
5 13 1 0 0 0 0
5 14 1 0 0 0 0
5 46 1 0 0 0 0
6 17 1 0 0 0 0
6 18 1 0 0 0 0
6 19 1 0 0 0 0
7 20 2 0 0 0 0
8 24 2 0 0 0 0
8 29 1 0 0 0 0
9 32 2 0 0 0 0
9 33 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 37 1 0 0 0 0
11 13 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
12 14 1 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
13 42 1 0 0 0 0
13 43 1 0 0 0 0
14 44 1 0 0 0 0
14 45 1 0 0 0 0
15 16 2 0 0 0 0
15 47 1 0 0 0 0
16 20 1 0 0 0 0
16 24 1 0 0 0 0
17 21 1 0 0 0 0
17 48 1 0 0 0 0
17 49 1 0 0 0 0
18 22 1 0 0 0 0
18 50 1 0 0 0 0
18 51 1 0 0 0 0
19 23 1 0 0 0 0
19 52 1 0 0 0 0
19 53 1 0 0 0 0
20 54 1 0 0 0 0
21 55 1 0 0 0 0
21 56 1 0 0 0 0
22 57 1 0 0 0 0
22 58 1 0 0 0 0
23 26 2 0 0 0 0
23 27 1 0 0 0 0
24 32 1 0 0 0 0
25 28 1 0 0 0 0
25 30 2 0 0 0 0
25 31 1 0 0 0 0
26 30 1 0 0 0 0
27 31 2 0 0 0 0
28 29 2 0 0 0 0
28 34 1 0 0 0 0
29 33 1 0 0 0 0
30 59 1 0 0 0 0
31 60 1 0 0 0 0
32 61 1 0 0 0 0
33 35 2 0 0 0 0
34 36 2 0 0 0 0
34 62 1 0 0 0 0
35 36 1 0 0 0 0
35 63 1 0 0 0 0
36 64 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[[2,6-difluoro-4-[3-(1-piperidin-4-ylpyrazol-4-yl)quinoxalin-5-yl]phenyl]methyl]morpholine
4.2 InChl
InChI=1S/C27H28F2N6O/c28-23-12-18(13-24(29)22(23)17-34-8-10-36-11-9-34)21-2-1-3-25-27(21)33-26(15-31-25)19-14-32-35(16-19)20-4-6-30-7-5-20/h1-3,12-16,20,30H,4-11,17H2
4.3 InChlKey
IBPVXAOOVUAOKJ-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CNCCC1N2C=C(C=N2)C3=NC4=C(C=CC=C4N=C3)C5=CC(=C(C(=C5)F)CN6CCOCC6)F
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
