3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 56 0 0 0 0 0 0 0999 V2000
3.8697 3.3959 -0.4978 F 0 0 0 0 0 0 0 0 0 0 0 0
4.2992 2.4662 -2.4095 F 0 0 0 0 0 0 0 0 0 0 0 0
2.8882 1.5339 -1.0430 F 0 0 0 0 0 0 0 0 0 0 0 0
-6.2509 -0.8689 -3.0099 F 0 0 0 0 0 0 0 0 0 0 0 0
-7.7757 -0.2876 -1.5729 F 0 0 0 0 0 0 0 0 0 0 0 0
-6.6340 1.2345 -2.6139 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.9117 1.6614 2.1394 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2053 -1.2778 1.9136 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1342 0.9586 0.1928 N 0 0 0 0 0 0 0 0 0 0 0 0
6.4232 1.9128 -0.4318 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3315 -0.6080 1.4834 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2732 -1.4202 1.7484 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4219 -2.8740 0.4364 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3813 -1.7525 -0.0670 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.6729 0.8345 0.1097 N 0 0 0 0 0 0 0 0 0 0 0 0
5.1137 0.1303 0.1391 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0136 -0.7714 0.3300 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6870 -1.7329 -0.6051 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1898 1.4013 -0.4616 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3965 -0.1299 0.5556 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9314 -2.3694 0.8514 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6103 -2.5593 -0.3355 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7548 -3.2377 1.1918 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4483 -1.9071 -1.8750 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0997 2.1754 -1.0828 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5471 1.1488 0.4171 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4776 -0.8921 -0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3321 -1.9015 0.8626 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4192 -0.8892 -1.0313 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6326 -0.0327 1.0741 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4888 -0.0149 -0.9260 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7376 0.8032 1.0854 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5173 0.0169 -2.0068 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0625 2.4971 2.1007 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0901 3.3564 3.3466 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8369 -0.9762 1.0662 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3061 -3.3339 -1.0324 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9820 -4.2873 0.9754 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5298 -3.1634 2.2619 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4227 -0.9891 -2.4713 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4889 -2.1779 -1.6685 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0241 -2.7045 -2.4954 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0358 1.2710 -0.5527 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9557 0.2769 0.9339 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6805 2.0431 1.0308 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5809 -3.3329 -0.4553 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3352 -2.3502 -0.8887 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3105 -1.5543 -1.8821 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9531 0.0338 1.9105 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0272 3.1476 1.2185 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9730 1.8866 2.0693 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1145 2.7316 4.2456 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1861 3.9711 3.4112 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9644 4.0134 3.3497 H 0 0 0 0 0 0 0 0 0 0 0 0
1 25 1 0 0 0 0
2 25 1 0 0 0 0
3 25 1 0 0 0 0
4 33 1 0 0 0 0
5 33 1 0 0 0 0
6 33 1 0 0 0 0
7 32 1 0 0 0 0
7 34 1 0 0 0 0
8 28 2 0 0 0 0
9 10 1 0 0 0 0
9 20 1 0 0 0 0
9 26 1 0 0 0 0
10 19 2 0 0 0 0
11 12 1 0 0 0 0
11 17 2 0 0 0 0
12 21 2 0 0 0 0
13 23 1 0 0 0 0
13 28 1 0 0 0 0
13 46 1 0 0 0 0
14 27 1 0 0 0 0
14 28 1 0 0 0 0
14 47 1 0 0 0 0
15 31 2 0 0 0 0
15 32 1 0 0 0 0
16 17 1 0 0 0 0
16 19 1 0 0 0 0
16 20 2 0 0 0 0
17 18 1 0 0 0 0
18 22 2 0 0 0 0
18 24 1 0 0 0 0
19 25 1 0 0 0 0
20 36 1 0 0 0 0
21 22 1 0 0 0 0
21 23 1 0 0 0 0
22 37 1 0 0 0 0
23 38 1 0 0 0 0
23 39 1 0 0 0 0
24 40 1 0 0 0 0
24 41 1 0 0 0 0
24 42 1 0 0 0 0
26 43 1 0 0 0 0
26 44 1 0 0 0 0
26 45 1 0 0 0 0
27 29 2 0 0 0 0
27 30 1 0 0 0 0
29 31 1 0 0 0 0
29 48 1 0 0 0 0
30 32 2 0 0 0 0
30 49 1 0 0 0 0
31 33 1 0 0 0 0
34 35 1 0 0 0 0
34 50 1 0 0 0 0
34 51 1 0 0 0 0
35 52 1 0 0 0 0
35 53 1 0 0 0 0
35 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[2-ethoxy-6-(trifluoromethyl)pyridin-4-yl]-3-[[5-methyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]methyl]urea
4.2 InChl
InChI=1S/C20H19F6N7O2/c1-4-35-15-7-11(6-14(29-15)19(21,22)23)28-18(34)27-8-12-5-10(2)16(31-30-12)13-9-33(3)32-17(13)20(24,25)26/h5-7,9H,4,8H2,1-3H3,(H2,27,28,29,34)
4.3 InChlKey
MGJMUVKYINFAQC-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC1=CC(=CC(=N1)C(F)(F)F)NC(=O)NCC2=NN=C(C(=C2)C)C3=CN(N=C3C(F)(F)F)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
