3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
69 73 0 0 0 0 0 0 0999 V2000
-6.8566 -2.5954 -0.2461 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.5097 1.2753 0.8025 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0876 -2.4258 -0.0601 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0918 -0.3634 0.1319 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0615 -0.9487 -0.0762 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.9394 -1.2694 -0.1098 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1689 0.8737 0.1763 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.5346 1.4515 -0.5757 N 0 0 0 0 0 0 0 0 0 0 0 0
5.5089 0.7727 0.1886 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6926 -2.1729 0.4250 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9250 0.0977 -0.6300 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0358 -2.4061 -0.2623 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3119 0.0503 0.0118 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6780 -0.7934 -0.0411 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3198 -1.4930 -0.1443 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0667 -1.4035 0.9684 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0368 -0.0289 -1.0158 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2162 -0.3291 -0.0484 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0937 -0.4846 0.0283 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4525 -1.2490 1.0031 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3490 0.1256 -0.9810 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5268 -0.3245 0.0643 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7214 0.2120 1.1042 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7550 0.4817 -1.0623 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5157 -1.2756 -0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5741 2.1329 0.2748 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5864 -0.1133 2.5305 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5548 0.3700 -2.5171 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7148 -0.5426 0.0798 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8251 3.1211 -0.6771 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7182 2.3962 1.3444 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2202 4.3726 -0.5594 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0548 -1.0557 0.0565 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7363 2.8706 -1.8354 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1132 3.6476 1.4620 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3643 4.6357 0.5101 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3716 -3.0582 -0.0942 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1811 -4.5542 -0.2251 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0586 -3.0472 0.2332 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8392 -2.0875 1.5087 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5039 1.0936 -0.4453 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0114 -0.0402 -1.7147 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5089 -3.3123 0.1314 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8934 -2.5550 -1.3399 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2409 0.2641 1.0854 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9464 0.8199 -0.4355 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4036 -1.9926 1.7509 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5855 0.4445 -1.8253 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0162 -1.7266 1.8011 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8293 0.7123 -1.7605 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3821 -2.3444 -0.0957 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0588 -1.0607 2.6773 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0253 0.6703 3.0489 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5704 -0.2003 3.0016 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5011 0.5249 -2.7714 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1450 1.1088 -3.0694 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8490 -0.6237 -2.8701 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5201 1.6480 2.1079 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4064 5.1543 -1.2910 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6102 3.6340 -2.6118 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5204 1.9098 -2.3144 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7828 2.8986 -1.5162 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4496 3.8538 2.2967 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8941 5.6103 0.6025 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9124 -2.8310 0.8310 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9401 -2.6787 -0.9502 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1448 -5.0702 -0.2543 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6240 -4.7933 -1.1370 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5967 -4.9432 0.6153 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 2 0 0 0 0
2 8 1 0 0 0 0
2 23 1 0 0 0 0
3 33 1 0 0 0 0
3 37 1 0 0 0 0
4 33 2 0 0 0 0
5 10 1 0 0 0 0
5 11 1 0 0 0 0
5 14 1 0 0 0 0
6 12 1 0 0 0 0
6 13 1 0 0 0 0
6 15 1 0 0 0 0
7 9 1 0 0 0 0
7 22 1 0 0 0 0
7 26 1 0 0 0 0
8 24 2 0 0 0 0
9 29 2 0 0 0 0
10 12 1 0 0 0 0
10 39 1 0 0 0 0
10 40 1 0 0 0 0
11 13 1 0 0 0 0
11 41 1 0 0 0 0
11 42 1 0 0 0 0
12 43 1 0 0 0 0
12 44 1 0 0 0 0
13 45 1 0 0 0 0
13 46 1 0 0 0 0
14 16 2 0 0 0 0
14 17 1 0 0 0 0
15 18 1 0 0 0 0
16 20 1 0 0 0 0
16 47 1 0 0 0 0
17 21 2 0 0 0 0
17 48 1 0 0 0 0
18 23 2 0 0 0 0
18 24 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
19 22 1 0 0 0 0
20 49 1 0 0 0 0
21 50 1 0 0 0 0
22 25 2 0 0 0 0
23 27 1 0 0 0 0
24 28 1 0 0 0 0
25 29 1 0 0 0 0
25 51 1 0 0 0 0
26 30 1 0 0 0 0
26 31 2 0 0 0 0
27 52 1 0 0 0 0
27 53 1 0 0 0 0
27 54 1 0 0 0 0
28 55 1 0 0 0 0
28 56 1 0 0 0 0
28 57 1 0 0 0 0
29 33 1 0 0 0 0
30 32 2 0 0 0 0
30 34 1 0 0 0 0
31 35 1 0 0 0 0
31 58 1 0 0 0 0
32 36 1 0 0 0 0
32 59 1 0 0 0 0
34 60 1 0 0 0 0
34 61 1 0 0 0 0
34 62 1 0 0 0 0
35 36 2 0 0 0 0
35 63 1 0 0 0 0
36 64 1 0 0 0 0
37 38 1 0 0 0 0
37 65 1 0 0 0 0
37 66 1 0 0 0 0
38 67 1 0 0 0 0
38 68 1 0 0 0 0
38 69 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
ethyl 5-[4-[4-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperazin-1-yl]phenyl]-1-(2-methylphenyl)pyrazole-3-carboxylate
4.2 InChl
InChI=1S/C29H31N5O4/c1-5-37-29(36)24-18-26(34(30-24)25-9-7-6-8-19(25)2)22-10-12-23(13-11-22)32-14-16-33(17-15-32)28(35)27-20(3)31-38-21(27)4/h6-13,18H,5,14-17H2,1-4H3
4.3 InChlKey
KAZCQFDCVZJHDL-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC(=O)C1=NN(C(=C1)C2=CC=C(C=C2)N3CCN(CC3)C(=O)C4=C(ON=C4C)C)C5=CC=CC=C5C
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
