3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 45 0 1 0 0 0 0 0999 V2000
-3.6974 1.9473 1.0478 Cl 0 0 0 0 0 0 0 0 0 0 0 0
6.0902 -1.4689 -0.7245 F 0 0 0 0 0 0 0 0 0 0 0 0
4.3028 -2.1697 0.2847 F 0 0 0 0 0 0 0 0 0 0 0 0
4.2767 -1.8403 -1.8647 F 0 0 0 0 0 0 0 0 0 0 0 0
5.7832 3.3806 -0.0182 F 0 0 0 0 0 0 0 0 0 0 0 0
1.9732 -0.5625 -0.5565 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4591 2.4678 0.1480 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0372 -0.8856 -0.0948 N 0 0 3 0 0 0 0 0 0 0 0 0
-0.5466 -1.0522 2.6351 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6624 -0.7661 1.7193 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.4283 -0.7022 -1.4289 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.8216 0.5139 -0.9852 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2245 -1.4142 -1.1901 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8250 -0.8058 -1.1278 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5487 -1.1703 1.2572 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2504 -0.8743 0.2530 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0530 -1.0156 1.3802 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2519 -0.3011 -0.3122 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1077 -0.7412 0.4908 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6857 0.8934 0.1042 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2323 -1.0684 -1.1091 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7906 -0.9241 2.7305 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9375 0.4162 -0.4227 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0521 1.3710 -0.2312 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2934 0.0941 -0.4825 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5430 1.7397 -0.2264 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2547 1.0955 -0.3459 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7339 -1.3169 -0.6907 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5042 2.7410 -0.0898 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8601 2.4189 -0.1494 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1707 -2.5070 -1.1023 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6630 -1.1910 -2.1705 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8700 0.2488 -1.4274 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1825 -1.3322 -1.8429 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7977 -2.2117 1.4982 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0357 -0.5506 2.0170 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9008 -2.0631 -1.4511 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2080 -0.9503 3.7296 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7657 0.7739 -1.2522 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4907 2.0088 -0.1873 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3158 0.8666 -0.3890 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1976 3.7718 0.0610 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
2 28 1 0 0 0 0
3 28 1 0 0 0 0
4 28 1 0 0 0 0
5 30 1 0 0 0 0
6 19 1 0 0 0 0
6 23 1 0 0 0 0
7 24 2 0 0 0 0
8 13 1 0 0 0 0
8 15 1 0 0 0 0
8 18 1 0 0 0 0
9 17 1 0 0 0 0
9 22 2 0 0 0 0
10 19 2 0 0 0 0
10 22 1 0 0 0 0
11 12 1 0 0 0 0
11 21 2 0 0 0 0
12 24 1 0 0 0 0
12 39 1 0 0 0 0
13 14 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
14 16 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
15 17 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
16 17 2 0 0 0 0
16 19 1 0 0 0 0
18 20 2 0 0 0 0
18 21 1 0 0 0 0
20 24 1 0 0 0 0
21 37 1 0 0 0 0
22 38 1 0 0 0 0
23 25 2 0 0 0 0
23 26 1 0 0 0 0
25 27 1 0 0 0 0
25 28 1 0 0 0 0
26 29 2 0 0 0 0
26 40 1 0 0 0 0
27 30 2 0 0 0 0
27 41 1 0 0 0 0
29 30 1 0 0 0 0
29 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-chloro-4-[4-[4-fluoro-2-(trifluoromethyl)phenoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-1H-pyridazin-6-one
4.2 InChl
InChI=1S/C18H12ClF4N5O2/c19-15-13(6-26-27-16(15)29)28-4-3-10-12(7-28)24-8-25-17(10)30-14-2-1-9(20)5-11(14)18(21,22)23/h1-2,5-6,8H,3-4,7H2,(H,27,29)
4.3 InChlKey
IQFZADSTVFSHDX-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CN(CC2=C1C(=NC=N2)OC3=C(C=C(C=C3)F)C(F)(F)F)C4=C(C(=O)NN=C4)Cl
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
