3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
63 66 0 0 0 0 0 0 0999 V2000
-1.9679 -3.2645 2.7614 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1606 -3.8107 -1.8282 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7659 0.5243 -0.2245 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.0885 2.1383 -0.7845 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0360 0.4250 -0.1637 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0912 3.1169 0.5221 N 0 0 0 0 0 0 0 0 0 0 0 0
6.7532 -1.3421 -0.5486 N 0 0 0 0 0 0 0 0 0 0 0 0
7.5860 -0.3232 -0.2761 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8218 1.2335 -0.9666 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0356 1.4300 -0.0675 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2594 2.3238 0.0612 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5350 1.1833 -0.0340 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0359 -0.8541 0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6634 0.4888 -0.1894 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5073 2.5270 0.3083 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0845 1.0410 0.1112 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0892 3.4888 -0.4688 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8935 1.1166 -0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4703 -1.6673 -1.0367 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8670 -1.3908 1.2863 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9215 2.4797 0.3392 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7182 3.1647 0.4921 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1323 -2.7407 1.5159 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7358 -3.0173 -0.8070 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5667 -3.5540 0.4692 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1956 1.0806 0.0235 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2228 2.4074 0.3617 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3993 0.3245 -0.1488 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4326 -1.0066 -0.4859 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7531 0.6922 -0.0326 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5219 -2.3765 3.7852 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3130 -3.1965 -3.1071 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2921 -2.6422 -0.8688 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1069 0.7144 -1.8884 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4751 2.2123 -1.3244 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7378 1.9939 0.8257 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3982 0.4545 0.2713 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9593 2.5931 1.0824 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7271 3.0444 -1.0828 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6572 -0.5636 -0.4688 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4162 3.1010 0.4640 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3739 0.7117 -0.8934 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5464 0.2203 0.5951 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0053 1.2008 0.6834 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4351 3.3035 -1.4921 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5103 4.4193 -0.4700 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9726 3.6516 0.1583 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5437 -1.2348 -2.0264 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5340 -0.7130 2.0657 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7255 4.2179 0.7658 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7738 -4.6060 0.6482 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1360 2.9682 0.5204 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6538 -1.7319 -0.6828 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1795 1.6532 0.2185 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4443 -2.9608 4.7080 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2498 -1.5797 3.9724 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5218 -1.9844 3.5709 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6702 -3.9699 -3.7952 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3543 -2.8405 -3.4995 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0753 -2.4101 -3.0897 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4735 -3.3403 -1.0598 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8862 -2.9869 -0.0189 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9161 -2.5455 -1.7608 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
1 31 1 0 0 0 0
2 24 1 0 0 0 0
2 32 1 0 0 0 0
3 9 1 0 0 0 0
3 12 1 0 0 0 0
3 13 1 0 0 0 0
4 10 1 0 0 0 0
4 11 1 0 0 0 0
4 39 1 0 0 0 0
5 18 2 0 0 0 0
5 26 1 0 0 0 0
6 21 2 0 0 0 0
6 27 1 0 0 0 0
7 8 1 0 0 0 0
7 29 1 0 0 0 0
7 33 1 0 0 0 0
8 30 2 0 0 0 0
9 10 1 0 0 0 0
9 34 1 0 0 0 0
9 35 1 0 0 0 0
10 36 1 0 0 0 0
10 37 1 0 0 0 0
11 16 1 0 0 0 0
11 17 1 0 0 0 0
11 38 1 0 0 0 0
12 14 2 0 0 0 0
12 15 1 0 0 0 0
13 19 2 0 0 0 0
13 20 1 0 0 0 0
14 18 1 0 0 0 0
14 40 1 0 0 0 0
15 22 2 0 0 0 0
15 41 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
17 45 1 0 0 0 0
17 46 1 0 0 0 0
17 47 1 0 0 0 0
18 21 1 0 0 0 0
19 24 1 0 0 0 0
19 48 1 0 0 0 0
20 23 2 0 0 0 0
20 49 1 0 0 0 0
21 22 1 0 0 0 0
22 50 1 0 0 0 0
23 25 1 0 0 0 0
24 25 2 0 0 0 0
25 51 1 0 0 0 0
26 27 2 0 0 0 0
26 28 1 0 0 0 0
27 52 1 0 0 0 0
28 29 2 0 0 0 0
28 30 1 0 0 0 0
29 53 1 0 0 0 0
30 54 1 0 0 0 0
31 55 1 0 0 0 0
31 56 1 0 0 0 0
31 57 1 0 0 0 0
32 58 1 0 0 0 0
32 59 1 0 0 0 0
32 60 1 0 0 0 0
33 61 1 0 0 0 0
33 62 1 0 0 0 0
33 63 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N'-(3,5-dimethoxyphenyl)-N'-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-N-propan-2-ylethane-1,2-diamine
4.2 InChl
InChI=1S/C25H30N6O2/c1-17(2)26-8-9-31(20-10-21(32-4)13-22(11-20)33-5)19-6-7-23-24(12-19)29-25(15-27-23)18-14-28-30(3)16-18/h6-7,10-17,26H,8-9H2,1-5H3
4.3 InChlKey
OLAHOMJCDNXHFI-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)NCCN(C1=CC2=NC(=CN=C2C=C1)C3=CN(N=C3)C)C4=CC(=CC(=C4)OC)OC
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
