3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 57 0 0 0 0 0 0 0999 V2000
0.0033 -0.5345 -0.0015 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1785 0.9459 0.0334 N 0 0 0 0 0 0 0 0 0 0 0 0
6.1763 0.9472 -0.0327 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6868 -2.6626 0.0037 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6956 -2.6619 -0.0031 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.8959 0.3592 0.0262 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8942 0.3595 -0.0261 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3336 2.3684 0.2651 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3592 0.1320 -0.1768 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3304 2.3696 -0.2653 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3574 0.1343 0.1791 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7921 1.1015 -0.3932 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7895 1.1012 0.3920 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7313 -0.9631 0.4385 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7309 -0.9632 -0.4375 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3512 -0.8045 0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3581 -0.8025 -0.0129 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5235 0.5215 -0.4004 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5213 0.5202 0.3987 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4628 -1.5432 0.4314 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4628 -1.5443 -0.4310 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7913 2.7370 1.6327 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3027 -0.5273 -1.5414 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7891 2.7367 -1.6336 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3004 -0.5241 1.5442 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0469 -1.4003 0.0047 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0465 -1.4029 -0.0061 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8541 2.9612 -0.5215 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3921 2.6538 0.2342 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4840 -0.6130 0.6166 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2665 0.7471 -0.1383 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8498 2.9626 0.5205 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3887 2.6558 -0.2336 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4834 -0.6112 -0.6137 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2643 0.7499 0.1407 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8785 2.1260 -0.7412 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8749 2.1260 0.7393 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5592 -1.5702 0.7909 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5595 -1.5700 -0.7888 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6856 1.1240 -0.7436 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6824 1.1214 0.7409 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3562 -2.5738 0.7625 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3558 -2.5749 -0.7611 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2577 2.1318 2.4179 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7081 2.6101 1.7111 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0091 3.7885 1.8478 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1595 0.2165 -2.3330 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5008 -1.2658 -1.6272 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2444 -1.0498 -1.7407 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2567 2.1314 -2.4180 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7059 2.6089 -1.7128 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0063 3.7883 -1.8492 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1562 0.2202 2.3351 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4990 -1.2631 1.6299 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2423 -1.0458 1.7445 H 0 0 0 0 0 0 0 0 0 0 0 0
1 26 1 0 0 0 0
1 27 1 0 0 0 0
2 6 1 0 0 0 0
2 8 1 0 0 0 0
2 9 1 0 0 0 0
3 7 1 0 0 0 0
3 10 1 0 0 0 0
3 11 1 0 0 0 0
4 5 1 0 0 0 0
4 26 2 0 0 0 0
5 27 2 0 0 0 0
6 12 2 0 0 0 0
6 14 1 0 0 0 0
7 13 2 0 0 0 0
7 15 1 0 0 0 0
8 22 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 23 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 24 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 25 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 18 1 0 0 0 0
12 36 1 0 0 0 0
13 19 1 0 0 0 0
13 37 1 0 0 0 0
14 20 2 0 0 0 0
14 38 1 0 0 0 0
15 21 2 0 0 0 0
15 39 1 0 0 0 0
16 18 2 0 0 0 0
16 20 1 0 0 0 0
16 26 1 0 0 0 0
17 19 2 0 0 0 0
17 21 1 0 0 0 0
17 27 1 0 0 0 0
18 40 1 0 0 0 0
19 41 1 0 0 0 0
20 42 1 0 0 0 0
21 43 1 0 0 0 0
22 44 1 0 0 0 0
22 45 1 0 0 0 0
22 46 1 0 0 0 0
23 47 1 0 0 0 0
23 48 1 0 0 0 0
23 49 1 0 0 0 0
24 50 1 0 0 0 0
24 51 1 0 0 0 0
24 52 1 0 0 0 0
25 53 1 0 0 0 0
25 54 1 0 0 0 0
25 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[5-[4-(diethylamino)phenyl]-1,3,4-oxadiazol-2-yl]-N,N-diethylaniline
4.2 InChl
InChI=1S/C22H28N4O/c1-5-25(6-2)19-13-9-17(10-14-19)21-23-24-22(27-21)18-11-15-20(16-12-18)26(7-3)8-4/h9-16H,5-8H2,1-4H3
4.3 InChlKey
UZGVMZRBRRYLIP-UHFFFAOYSA-N
4.4 Canonical SMILES
CCN(CC)C1=CC=C(C=C1)C2=NN=C(O2)C3=CC=C(C=C3)N(CC)CC
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
