3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 57 0 0 0 0 0 0 0999 V2000
-1.3963 2.7228 0.4116 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0176 -1.0643 1.8684 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2663 -1.6277 -0.6730 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6426 0.4516 -0.0833 N 0 0 0 0 0 0 0 0 0 0 0 0
5.3265 -0.7934 1.0857 N 0 0 0 0 0 0 0 0 0 0 0 0
6.3487 -1.6906 1.0874 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.0713 -1.7620 1.2908 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4469 2.3338 0.0543 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8701 2.7258 0.4650 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5077 1.2436 -1.0201 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6709 1.5119 0.9333 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3169 0.0344 -0.5514 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6712 3.5494 -0.4470 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7688 3.1964 -0.7718 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6945 -0.4722 -0.0808 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0841 -1.0561 -1.2863 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3895 1.7910 0.2549 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1241 -1.9689 -1.2844 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7284 -2.2574 -0.0773 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6028 0.8512 1.2642 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1586 1.8073 -0.9093 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6270 -0.0625 1.0337 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4134 -0.0819 -0.1050 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1832 0.8710 -1.1082 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8532 -3.2334 -0.0207 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2903 -1.1613 0.1174 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0253 -2.7551 -0.2074 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0754 -3.1033 -1.2406 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9465 1.9235 0.9416 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3853 3.1912 -0.3856 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8408 3.4716 1.2681 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5093 0.8809 -1.2821 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9583 1.6474 -1.9362 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7008 1.8385 1.1248 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2626 1.1292 1.8770 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7908 -0.4778 0.2640 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3862 -0.6753 -1.3838 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1534 3.9784 -1.3334 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6815 4.3202 0.3340 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2889 4.1065 -1.0947 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7994 2.4827 -1.6018 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5989 -0.8000 -2.2235 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4484 -2.4349 -2.2087 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0097 0.8309 2.1705 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0234 2.5578 -1.6835 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7825 0.8951 -2.0129 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2208 -3.3510 1.0040 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6871 -2.8901 -0.6410 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5239 -4.2151 -0.3759 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5215 -2.5070 0.7385 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3626 -3.6166 -0.0626 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6735 -3.9600 -0.9177 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7420 -2.2522 -1.4145 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6068 -3.3413 -2.2013 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 17 1 0 0 0 0
2 7 1 0 0 0 0
2 22 1 0 0 0 0
3 26 1 0 0 0 0
3 27 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 6 1 0 0 0 0
5 15 2 0 0 0 0
6 19 2 0 0 0 0
7 26 2 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 13 1 0 0 0 0
8 29 1 0 0 0 0
9 11 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 12 1 0 0 0 0
10 32 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
13 38 1 0 0 0 0
13 39 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
15 16 1 0 0 0 0
16 18 2 0 0 0 0
16 42 1 0 0 0 0
17 20 2 0 0 0 0
17 21 1 0 0 0 0
18 19 1 0 0 0 0
18 43 1 0 0 0 0
19 25 1 0 0 0 0
20 22 1 0 0 0 0
20 44 1 0 0 0 0
21 24 2 0 0 0 0
21 45 1 0 0 0 0
22 23 2 0 0 0 0
23 24 1 0 0 0 0
23 26 1 0 0 0 0
24 46 1 0 0 0 0
25 47 1 0 0 0 0
25 48 1 0 0 0 0
25 49 1 0 0 0 0
27 28 1 0 0 0 0
27 50 1 0 0 0 0
27 51 1 0 0 0 0
28 52 1 0 0 0 0
28 53 1 0 0 0 0
28 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-ethoxy-6-[2-[1-(6-methylpyridazin-3-yl)piperidin-4-yl]ethoxy]-1,2-benzoxazole
4.2 InChl
InChI=1S/C21H26N4O3/c1-3-26-21-18-6-5-17(14-19(18)28-24-21)27-13-10-16-8-11-25(12-9-16)20-7-4-15(2)22-23-20/h4-7,14,16H,3,8-13H2,1-2H3
4.3 InChlKey
DKSVBVKHUICELN-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC1=NOC2=C1C=CC(=C2)OCCC3CCN(CC3)C4=NN=C(C=C4)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
