3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 59 0 1 0 0 0 0 0999 V2000
0.1145 -0.8651 2.7009 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4395 -0.2202 -0.7610 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7616 -0.2739 -0.4553 N 0 0 2 0 0 0 0 0 0 0 0 0
-1.1805 -0.7036 0.7348 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1963 -4.0022 0.7908 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.0919 -0.1338 -1.0760 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4458 -0.8674 -2.3361 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2782 0.6237 -2.3579 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1819 -1.6047 -0.3842 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1939 0.7058 0.3931 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6695 -1.5024 -0.3994 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9279 0.5022 1.0089 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8754 1.9155 0.6471 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4031 1.5137 1.8359 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0776 -1.1080 1.5104 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3426 2.8950 1.4828 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1065 2.6944 2.0750 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9657 -1.9223 0.8564 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6802 -1.4563 -0.2418 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2591 -3.1909 1.3303 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6526 -2.2618 -0.8241 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8704 -3.5153 -0.2751 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4875 0.6841 -0.7798 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9472 1.2178 -1.9837 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0838 1.0620 0.4233 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1395 1.9736 0.4225 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0032 2.1292 -1.9845 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5992 2.5072 -0.7814 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3209 0.8255 -3.2810 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7766 2.3780 1.7089 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8827 -0.0763 -0.3338 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6993 -1.4400 -2.8711 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4512 -1.2619 -2.4233 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1686 1.2316 -2.4590 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4012 1.0247 -2.8511 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4954 -2.2360 -1.2206 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5228 -2.1005 0.5340 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2450 -2.5105 -0.3610 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3146 -1.0218 -1.3196 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8452 2.1161 0.1979 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4203 1.4255 2.2893 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8914 3.8147 1.6620 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6785 3.4602 2.7152 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7340 -3.6121 2.1823 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2258 -1.9413 -1.6869 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6160 -4.1831 -0.6939 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7213 0.6600 1.3663 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3735 2.5536 -2.9140 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4199 3.2196 -0.7952 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5552 -0.2174 -3.5163 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2335 0.9474 -3.2356 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6801 1.4448 -4.1100 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2345 3.2215 2.1476 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7774 1.5490 2.4249 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8209 2.6730 1.5597 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 2 0 0 0 0
2 19 1 0 0 0 0
2 23 1 0 0 0 0
3 6 1 0 0 0 0
3 9 1 0 0 0 0
3 10 1 0 0 0 0
4 11 1 0 0 0 0
4 12 1 0 0 0 0
4 15 1 0 0 0 0
5 20 2 0 0 0 0
5 22 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 31 1 0 0 0 0
7 8 1 0 0 0 0
7 32 1 0 0 0 0
7 33 1 0 0 0 0
8 34 1 0 0 0 0
8 35 1 0 0 0 0
9 11 1 0 0 0 0
9 36 1 0 0 0 0
9 37 1 0 0 0 0
10 12 1 0 0 0 0
10 13 2 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
12 14 2 0 0 0 0
13 16 1 0 0 0 0
13 40 1 0 0 0 0
14 17 1 0 0 0 0
14 41 1 0 0 0 0
15 18 1 0 0 0 0
16 17 2 0 0 0 0
16 42 1 0 0 0 0
17 43 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
19 21 1 0 0 0 0
20 44 1 0 0 0 0
21 22 2 0 0 0 0
21 45 1 0 0 0 0
22 46 1 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
24 27 1 0 0 0 0
24 29 1 0 0 0 0
25 26 2 0 0 0 0
25 47 1 0 0 0 0
26 28 1 0 0 0 0
26 30 1 0 0 0 0
27 28 2 0 0 0 0
27 48 1 0 0 0 0
28 49 1 0 0 0 0
29 50 1 0 0 0 0
29 51 1 0 0 0 0
29 52 1 0 0 0 0
30 53 1 0 0 0 0
30 54 1 0 0 0 0
30 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4-cyclopropyl-2,3-dihydroquinoxalin-1-yl)-[4-(2,5-dimethylphenoxy)pyridin-3-yl]methanone
4.2 InChl
InChI=1S/C25H25N3O2/c1-17-7-8-18(2)24(15-17)30-23-11-12-26-16-20(23)25(29)28-14-13-27(19-9-10-19)21-5-3-4-6-22(21)28/h3-8,11-12,15-16,19H,9-10,13-14H2,1-2H3
4.3 InChlKey
JQULIQJSYPZQMA-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=C(C=C1)C)OC2=C(C=NC=C2)C(=O)N3CCN(C4=CC=CC=C43)C5CC5
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
