3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 47 0 0 0 0 0 0 0999 V2000
2.2645 -2.2304 0.8143 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6350 0.4542 1.5548 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3529 -1.4395 0.1161 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2354 1.1359 0.4604 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1387 -0.1606 -0.6554 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.5847 0.5716 1.3630 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1001 0.2511 1.1750 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5197 0.0891 0.7076 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1558 -0.0455 0.0245 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1396 -0.2852 -0.1553 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0374 -1.3174 0.5500 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5561 0.9760 0.0252 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6505 0.2635 0.3998 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5530 -0.1198 -0.6841 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3036 0.1190 0.4225 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3511 -0.0461 -0.7680 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2532 0.2355 0.4722 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4708 -0.3669 -0.5953 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9283 -2.7671 -0.0616 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3073 2.1313 -0.2345 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2255 -0.4339 -1.8634 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6237 -0.4019 -1.9211 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7365 0.0880 -0.4719 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2084 0.7906 -0.8505 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6272 2.0402 -0.6701 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8481 0.4681 0.8457 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9158 -0.4123 2.0273 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9558 1.2776 1.5332 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2917 -1.0679 -0.3461 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3617 0.6324 -0.8136 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7986 0.4899 1.4168 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6971 -0.4267 -1.5331 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9640 -1.3224 -0.7493 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2255 -2.8995 -1.1065 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2030 -3.5477 0.1860 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7910 -2.8831 0.6018 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8621 3.1142 -0.0968 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6718 -0.7093 -2.7582 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1353 -0.6491 -2.8469 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3684 0.8359 2.3142 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5636 -0.0762 -1.1489 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2372 0.7137 -1.1902 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1991 2.9417 -0.8680 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7131 0.6742 1.4602 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 2 0 0 0 0
2 15 2 0 0 0 0
3 10 1 0 0 0 0
3 11 1 0 0 0 0
3 19 1 0 0 0 0
4 8 2 0 0 0 0
4 12 1 0 0 0 0
5 14 1 0 0 0 0
5 15 1 0 0 0 0
5 32 1 0 0 0 0
6 13 1 0 0 0 0
6 26 1 0 0 0 0
6 40 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 27 1 0 0 0 0
7 28 1 0 0 0 0
8 11 1 0 0 0 0
9 15 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 12 1 0 0 0 0
10 18 2 0 0 0 0
12 20 2 0 0 0 0
13 16 2 0 0 0 0
13 17 1 0 0 0 0
14 17 2 0 0 0 0
14 21 1 0 0 0 0
16 22 1 0 0 0 0
16 23 1 0 0 0 0
17 31 1 0 0 0 0
18 24 1 0 0 0 0
18 33 1 0 0 0 0
19 34 1 0 0 0 0
19 35 1 0 0 0 0
19 36 1 0 0 0 0
20 25 1 0 0 0 0
20 37 1 0 0 0 0
21 22 2 0 0 0 0
21 38 1 0 0 0 0
22 39 1 0 0 0 0
23 26 2 0 0 0 0
23 41 1 0 0 0 0
24 25 2 0 0 0 0
24 42 1 0 0 0 0
25 43 1 0 0 0 0
26 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-(1H-indol-6-yl)-3-(4-methyl-3-oxoquinoxalin-2-yl)propanamide
4.2 InChl
InChI=1S/C20H18N4O2/c1-24-18-5-3-2-4-15(18)23-16(20(24)26)8-9-19(25)22-14-7-6-13-10-11-21-17(13)12-14/h2-7,10-12,21H,8-9H2,1H3,(H,22,25)
4.3 InChlKey
WBYAHRARNZSGGZ-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1C2=CC=CC=C2N=C(C1=O)CCC(=O)NC3=CC4=C(C=C3)C=CN4
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
