3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 59 0 0 0 0 0 0 0999 V2000
-9.3246 -0.2550 -0.0847 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3606 -1.7453 0.6741 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8736 0.1259 -0.1080 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7488 -0.0023 -0.1017 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7372 0.3756 -0.1167 N 0 0 0 0 0 0 0 0 0 0 0 0
6.8929 -0.0550 0.0771 N 0 0 0 0 0 0 0 0 0 0 0 0
6.7888 1.2195 -0.3941 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6811 1.3270 0.1045 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5718 -1.1423 -0.3176 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0362 0.9729 0.7232 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9558 -0.9105 -0.9302 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5174 0.1877 -0.1101 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1398 -0.0651 -0.0979 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2021 1.3523 -0.5302 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3041 -0.9116 0.3071 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3434 0.3131 -0.1157 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8887 0.2891 1.0484 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8610 -0.4862 -1.2396 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5957 1.4141 -0.5330 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6976 -0.8498 0.3044 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1357 -0.7286 0.3454 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2821 0.2257 1.0529 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2544 -0.5494 -1.2352 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6197 -0.6220 0.2652 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9650 -0.1935 -0.0889 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5127 1.4148 -0.4872 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9246 0.0226 1.4142 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9383 -0.8469 -0.9463 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9881 0.1233 1.1205 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8300 1.8370 -0.8553 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1745 2.0248 0.7826 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6705 -1.6636 0.6427 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0080 -1.7922 -0.9981 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8913 0.5587 1.7288 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6136 1.9005 0.8202 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8530 -0.4851 -1.9363 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4488 -1.8858 -1.0249 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6507 2.2245 -0.8745 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8328 -1.8290 0.6532 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3879 0.6076 1.9601 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3402 -0.7586 -2.1549 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0451 2.3408 -0.8717 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2016 -1.7428 0.6451 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9170 -1.7367 0.7158 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7713 0.5135 1.9772 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7813 -0.8738 -2.1283 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0746 2.3528 -0.8397 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8528 -0.5065 1.6545 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1879 1.0348 1.0874 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3390 0.1144 2.3356 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3653 -1.3799 -1.7132 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8680 -1.3998 -0.7751 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2013 0.1359 -1.3530 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7302 -0.5454 1.9487 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0634 0.0148 0.9452 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8088 1.1758 1.3654 H 0 0 0 0 0 0 0 0 0 0 0 0
1 25 1 0 0 0 0
1 29 1 0 0 0 0
2 24 2 0 0 0 0
3 8 1 0 0 0 0
3 9 1 0 0 0 0
3 12 1 0 0 0 0
4 10 1 0 0 0 0
4 11 1 0 0 0 0
4 13 1 0 0 0 0
5 16 1 0 0 0 0
5 24 1 0 0 0 0
5 26 1 0 0 0 0
6 7 1 0 0 0 0
6 21 1 0 0 0 0
6 24 1 0 0 0 0
7 26 2 0 0 0 0
8 10 1 0 0 0 0
8 30 1 0 0 0 0
8 31 1 0 0 0 0
9 11 1 0 0 0 0
9 32 1 0 0 0 0
9 33 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 36 1 0 0 0 0
11 37 1 0 0 0 0
12 14 2 0 0 0 0
12 15 1 0 0 0 0
13 17 2 0 0 0 0
13 18 1 0 0 0 0
14 19 1 0 0 0 0
14 38 1 0 0 0 0
15 20 2 0 0 0 0
15 39 1 0 0 0 0
16 19 2 0 0 0 0
16 20 1 0 0 0 0
17 22 1 0 0 0 0
17 40 1 0 0 0 0
18 23 2 0 0 0 0
18 41 1 0 0 0 0
19 42 1 0 0 0 0
20 43 1 0 0 0 0
21 27 1 0 0 0 0
21 28 1 0 0 0 0
21 44 1 0 0 0 0
22 25 2 0 0 0 0
22 45 1 0 0 0 0
23 25 1 0 0 0 0
23 46 1 0 0 0 0
26 47 1 0 0 0 0
27 48 1 0 0 0 0
27 49 1 0 0 0 0
27 50 1 0 0 0 0
28 51 1 0 0 0 0
28 52 1 0 0 0 0
28 53 1 0 0 0 0
29 54 1 0 0 0 0
29 55 1 0 0 0 0
29 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-2-propan-2-yl-1,2,4-triazol-3-one
4.2 InChl
InChI=1S/C22H27N5O2/c1-17(2)27-22(28)26(16-23-27)20-6-4-18(5-7-20)24-12-14-25(15-13-24)19-8-10-21(29-3)11-9-19/h4-11,16-17H,12-15H2,1-3H3
4.3 InChlKey
IKRAGENFWVPBBT-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)N1C(=O)N(C=N1)C2=CC=C(C=C2)N3CCN(CC3)C4=CC=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
