3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 62 0 1 0 0 0 0 0999 V2000
-1.7852 -2.5635 -3.4743 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.9017 -0.1774 3.6155 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3405 0.3601 1.3661 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0023 0.1368 1.3543 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2056 0.8545 2.4473 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1160 -4.0588 -0.2800 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8176 3.1831 -1.5942 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6430 -3.3118 -1.2922 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1019 3.3196 -1.2227 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1703 0.3237 2.4844 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9494 -0.0109 1.2100 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2017 -0.3328 2.4772 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9246 0.5806 2.5860 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1255 0.5408 3.8374 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2863 0.4930 0.3996 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0901 -0.8008 1.0673 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5417 1.4708 1.6261 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4359 0.8002 1.0922 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6011 -2.0176 0.3278 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8859 2.2055 0.3578 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0610 0.3216 -1.0139 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6994 -3.3316 0.7157 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0472 2.5230 -0.6826 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9423 -2.0659 -0.9152 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1375 2.7204 -0.0294 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5878 -0.8962 -1.5026 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3162 1.3741 -1.8932 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3697 -1.0616 -2.8703 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0980 1.2087 -3.2609 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6250 -0.0092 -3.7496 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9780 -5.4946 -0.3227 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3769 3.7163 -2.8607 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0873 1.4104 2.6042 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5423 0.5168 0.3424 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9443 -1.0912 1.0250 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0421 -1.4187 2.4364 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7098 -0.1634 3.4369 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8927 1.5529 4.1848 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6773 0.0233 4.6276 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6197 -1.0933 1.9841 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8434 -0.3416 0.4135 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4175 1.4188 2.2873 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8191 2.1100 2.1462 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4224 0.9836 0.6901 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1247 -3.7959 1.5950 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9938 2.3388 -0.8450 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6656 -1.2467 -1.5639 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0756 2.6845 0.5061 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3986 -1.7265 -0.8252 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6827 2.3315 -1.5304 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2957 2.0285 -3.9454 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4594 -0.1235 -4.8178 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9135 -5.7362 -0.3760 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5014 -5.8642 -1.2080 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4151 -5.9308 0.5788 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5497 4.7953 -2.8584 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9530 3.2357 -3.6554 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3123 3.5088 -2.9939 H 0 0 0 0 0 0 0 0 0 0 0 0
1 28 1 0 0 0 0
2 10 1 0 0 0 0
2 14 1 0 0 0 0
3 11 1 0 0 0 0
3 13 1 0 0 0 0
3 15 1 0 0 0 0
4 12 1 0 0 0 0
4 16 1 0 0 0 0
4 17 1 0 0 0 0
5 13 2 0 0 0 0
5 18 1 0 0 0 0
6 8 1 0 0 0 0
6 22 1 0 0 0 0
6 31 1 0 0 0 0
7 9 1 0 0 0 0
7 23 1 0 0 0 0
7 32 1 0 0 0 0
8 24 2 0 0 0 0
9 25 2 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 33 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 14 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
15 18 2 0 0 0 0
15 21 1 0 0 0 0
16 19 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
17 20 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
18 44 1 0 0 0 0
19 22 2 0 0 0 0
19 24 1 0 0 0 0
20 23 2 0 0 0 0
20 25 1 0 0 0 0
21 26 2 0 0 0 0
21 27 1 0 0 0 0
22 45 1 0 0 0 0
23 46 1 0 0 0 0
24 47 1 0 0 0 0
25 48 1 0 0 0 0
26 28 1 0 0 0 0
26 49 1 0 0 0 0
27 29 2 0 0 0 0
27 50 1 0 0 0 0
28 30 2 0 0 0 0
29 30 1 0 0 0 0
29 51 1 0 0 0 0
30 52 1 0 0 0 0
31 53 1 0 0 0 0
31 54 1 0 0 0 0
31 55 1 0 0 0 0
32 56 1 0 0 0 0
32 57 1 0 0 0 0
32 58 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[(6S)-3-(3-chlorophenyl)-6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazin-6-yl]-N,N-bis[(1-methylpyrazol-4-yl)methyl]methanamine
4.2 InChl
InChI=1S/C23H26ClN7O/c1-28-10-17(7-26-28)12-30(13-18-8-27-29(2)11-18)14-21-15-31-22(9-25-23(31)16-32-21)19-4-3-5-20(24)6-19/h3-11,21H,12-16H2,1-2H3/t21-/m0/s1
4.3 InChlKey
KEUWJCPEENSDGO-NRFANRHFSA-N
4.4 Canonical SMILES
CN1C=C(C=N1)CN(C[C@H]2CN3C(=NC=C3C4=CC(=CC=C4)Cl)CO2)CC5=CN(N=C5)C
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
