3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 51 0 0 0 0 0 0 0999 V2000
-3.3159 2.4702 -1.3127 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3535 3.0145 -1.0144 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0432 1.5349 2.7266 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9395 -2.8657 -0.1111 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7275 -0.4509 1.5700 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8391 1.7997 -1.4830 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6508 -2.5085 -2.0513 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0822 -1.5086 1.4219 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4225 -1.0181 2.6489 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5957 -0.7124 0.3603 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1277 -1.5883 -0.5885 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1086 -1.1787 2.6452 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3085 -2.8278 1.1034 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6592 0.6736 0.1146 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7223 -1.1457 -1.7755 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2511 1.1309 -1.0684 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7737 0.2335 -1.9977 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7464 1.4853 0.4903 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1501 0.8662 1.7020 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4642 0.9014 -0.5678 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7049 2.8143 0.1613 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8034 -0.4879 -0.7325 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1269 4.0069 0.7958 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5785 -1.1533 0.2108 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3682 -1.2041 -1.8360 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7635 3.3360 -0.3233 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8903 -2.4955 0.0243 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4064 -3.1218 -1.1130 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6721 0.0363 2.8191 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8236 -1.5636 3.5129 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3858 -2.2315 2.5231 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5157 -0.8302 3.6006 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0774 -3.7434 1.6299 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2258 -3.7091 -0.5888 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2354 1.3269 0.8671 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1294 -1.8435 -2.4994 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7759 -0.9139 0.6694 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2304 0.6044 -2.9123 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2018 3.7655 1.3276 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8326 4.4348 1.5143 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8904 4.7745 0.0520 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9527 -0.6418 1.0941 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7561 -0.7463 -2.6080 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9016 4.3624 -0.6785 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2971 3.2539 0.6296 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6860 3.1798 -0.2131 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4936 -3.0341 0.7459 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6214 -4.1679 -1.3048 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 26 1 0 0 0 0
2 6 1 0 0 0 0
2 21 1 0 0 0 0
3 19 2 0 0 0 0
4 11 1 0 0 0 0
4 13 1 0 0 0 0
4 34 1 0 0 0 0
5 12 1 0 0 0 0
5 19 1 0 0 0 0
5 37 1 0 0 0 0
6 20 2 0 0 0 0
7 25 1 0 0 0 0
7 28 2 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 13 2 0 0 0 0
9 12 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 11 2 0 0 0 0
10 14 1 0 0 0 0
11 15 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 33 1 0 0 0 0
14 16 2 0 0 0 0
14 35 1 0 0 0 0
15 17 2 0 0 0 0
15 36 1 0 0 0 0
16 17 1 0 0 0 0
17 38 1 0 0 0 0
18 19 1 0 0 0 0
18 20 1 0 0 0 0
18 21 2 0 0 0 0
20 22 1 0 0 0 0
21 23 1 0 0 0 0
22 24 1 0 0 0 0
22 25 2 0 0 0 0
23 39 1 0 0 0 0
23 40 1 0 0 0 0
23 41 1 0 0 0 0
24 27 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
26 45 1 0 0 0 0
26 46 1 0 0 0 0
27 28 1 0 0 0 0
27 47 1 0 0 0 0
28 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-5-methyl-3-pyridin-3-yl-1,2-oxazole-4-carboxamide
4.2 InChl
InChI=1S/C21H20N4O3/c1-13-19(20(25-28-13)15-4-3-8-22-11-15)21(26)23-9-7-14-12-24-18-6-5-16(27-2)10-17(14)18/h3-6,8,10-12,24H,7,9H2,1-2H3,(H,23,26)
4.3 InChlKey
BCYKLOWRXBXAMJ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C(=NO1)C2=CN=CC=C2)C(=O)NCCC3=CNC4=C3C=C(C=C4)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
