3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
60 63 0 0 0 0 0 0 0999 V2000
0.6472 -2.2414 0.2650 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1127 -0.3946 -0.3933 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2183 0.2113 -0.0671 N 0 0 0 0 0 0 0 0 0 0 0 0
5.4053 -0.4086 -0.1808 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8570 -0.2313 0.1543 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4662 -0.1876 0.3735 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5462 -1.7594 0.6660 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2116 -1.8525 0.5383 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.4036 0.7512 0.7104 N 0 0 0 0 0 0 0 0 0 0 0 0
6.1744 -2.7731 -0.2586 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0756 -1.7026 -0.1535 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9238 -3.6545 -1.5013 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1582 -3.6604 1.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6011 -2.1935 -0.3906 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6888 -1.9075 -0.0233 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1583 -0.6417 0.0307 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1663 1.6061 -0.0586 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6375 2.2775 1.0438 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6439 2.3284 -1.1522 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6634 -1.0146 0.2653 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5865 3.6713 1.0526 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5927 3.7223 -1.1433 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0641 4.3938 -0.0408 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0079 5.8841 -0.0320 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8207 -0.5759 0.5013 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0074 -0.4765 0.7103 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8972 0.3253 0.6047 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4390 -0.1619 0.8452 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4439 -0.0858 -0.4315 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1904 -0.2752 -1.5892 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0918 0.4256 0.6815 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5428 0.0482 -1.5985 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.0968 0.5534 -0.4333 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6954 -4.4259 -1.6053 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9556 -4.1652 -1.4436 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9233 -3.0531 -2.4180 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9355 -4.4317 0.9606 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3279 -3.0631 1.9086 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1959 -4.1712 1.1255 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3516 -2.9892 -0.4628 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6952 -1.5679 -1.2860 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8598 -1.5724 0.4750 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1601 -2.8481 0.0240 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7068 0.7732 0.1516 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2706 1.7334 1.9109 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0558 1.8212 -2.0213 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1759 4.1833 1.9189 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9686 4.2741 -2.0008 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3142 0.8175 0.3606 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1559 6.2440 0.5548 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9277 6.2920 0.3986 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8887 6.2811 -1.0459 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8743 1.4058 0.6026 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8670 -0.7942 1.6341 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5247 0.8949 1.1299 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0829 -2.6165 0.7161 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7239 -0.6737 -2.4857 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6123 0.6088 1.6355 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1442 -0.0910 -2.4895 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1473 0.8211 -0.3885 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 2 0 0 0 0
2 28 1 0 0 0 0
2 29 1 0 0 0 0
3 4 1 0 0 0 0
3 16 1 0 0 0 0
3 17 1 0 0 0 0
4 11 2 0 0 0 0
5 16 1 0 0 0 0
5 20 1 0 0 0 0
5 44 1 0 0 0 0
6 20 1 0 0 0 0
6 25 1 0 0 0 0
6 49 1 0 0 0 0
7 8 1 0 0 0 0
7 26 1 0 0 0 0
7 56 1 0 0 0 0
8 25 2 0 0 0 0
9 31 1 0 0 0 0
9 33 2 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
10 14 1 0 0 0 0
11 15 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 37 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
14 42 1 0 0 0 0
15 16 2 0 0 0 0
15 43 1 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
18 21 1 0 0 0 0
18 45 1 0 0 0 0
19 22 2 0 0 0 0
19 46 1 0 0 0 0
21 23 2 0 0 0 0
21 47 1 0 0 0 0
22 23 1 0 0 0 0
22 48 1 0 0 0 0
23 24 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 27 1 0 0 0 0
26 27 2 0 0 0 0
26 28 1 0 0 0 0
27 53 1 0 0 0 0
28 54 1 0 0 0 0
28 55 1 0 0 0 0
29 30 1 0 0 0 0
29 31 2 0 0 0 0
30 32 2 0 0 0 0
30 57 1 0 0 0 0
31 58 1 0 0 0 0
32 33 1 0 0 0 0
32 59 1 0 0 0 0
33 60 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[5-tert-butyl-2-(4-methylphenyl)pyrazol-3-yl]-3-[5-(pyridin-3-yloxymethyl)-1H-pyrazol-3-yl]urea
4.2 InChl
InChI=1S/C24H27N7O2/c1-16-7-9-18(10-8-16)31-22(13-20(30-31)24(2,3)4)27-23(32)26-21-12-17(28-29-21)15-33-19-6-5-11-25-14-19/h5-14H,15H2,1-4H3,(H3,26,27,28,29,32)
4.3 InChlKey
NJARPUHZDSAXPL-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC=C(C=C1)N2C(=CC(=N2)C(C)(C)C)NC(=O)NC3=NNC(=C3)COC4=CN=CC=C4
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
