3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 43 0 0 0 0 0 0 0999 V2000
0.8160 -1.3288 2.5569 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.1362 3.0026 -0.7157 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.1765 0.9335 1.1659 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2272 -1.7978 -2.1572 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8163 2.7651 -0.2722 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1209 -0.3616 -0.8002 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1401 -1.1376 -1.4825 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2916 0.4939 0.0490 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3072 -0.4550 -0.6587 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7563 -0.7956 0.1228 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.4502 1.2362 -0.5692 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.5019 -3.5849 0.1032 N 0 0 0 0 0 0 0 0 0 0 0 0
6.6099 -0.3740 -0.1388 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1202 -0.3665 -0.2720 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1659 1.0379 -0.3056 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0340 -0.9686 1.2027 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3166 0.3134 0.5517 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5153 -1.1610 -1.3818 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8875 0.2090 0.2767 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8820 0.6075 0.3373 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8172 0.8240 0.8881 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2718 -0.3003 1.2030 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1297 1.6244 -0.2507 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0906 -0.1909 1.4811 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2329 1.7337 0.0273 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1348 1.5739 -0.2658 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9888 -1.0519 -0.1446 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9764 -0.0274 -0.5435 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2724 -2.4531 -0.0072 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0671 -0.9916 -0.9203 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2615 1.0197 -0.2934 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8430 1.7108 0.4965 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8549 1.4748 -1.2614 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6278 -1.9781 1.3323 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7042 -0.3587 2.0510 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1259 -1.0427 1.2590 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6701 0.9128 1.3806 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6711 -1.6581 -2.2169 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8465 -1.0900 1.6819 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5749 2.3184 -0.9575 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0770 1.9970 -0.8154 H 0 0 0 0 0 0 0 0 0 0 0 0
1 24 1 0 0 0 0
2 25 1 0 0 0 0
3 19 1 0 0 0 0
3 21 1 0 0 0 0
4 18 2 0 0 0 0
5 26 2 0 0 0 0
6 28 2 0 0 0 0
7 9 1 0 0 0 0
7 18 1 0 0 0 0
7 38 1 0 0 0 0
8 10 1 0 0 0 0
8 20 1 0 0 0 0
8 26 1 0 0 0 0
9 19 2 0 0 0 0
10 27 2 0 0 0 0
11 26 1 0 0 0 0
11 28 1 0 0 0 0
11 41 1 0 0 0 0
12 29 3 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 16 1 0 0 0 0
13 30 1 0 0 0 0
14 17 2 0 0 0 0
14 18 1 0 0 0 0
15 31 1 0 0 0 0
15 32 1 0 0 0 0
15 33 1 0 0 0 0
16 34 1 0 0 0 0
16 35 1 0 0 0 0
16 36 1 0 0 0 0
17 19 1 0 0 0 0
17 37 1 0 0 0 0
20 22 2 0 0 0 0
20 23 1 0 0 0 0
21 24 2 0 0 0 0
21 25 1 0 0 0 0
22 24 1 0 0 0 0
22 39 1 0 0 0 0
23 25 2 0 0 0 0
23 40 1 0 0 0 0
27 28 1 0 0 0 0
27 29 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
4.2 InChl
InChI=1S/C17H12Cl2N6O4/c1-7(2)9-5-13(22-23-15(9)26)29-14-10(18)3-8(4-11(14)19)25-17(28)21-16(27)12(6-20)24-25/h3-5,7H,1-2H3,(H,23,26)(H,21,27,28)
4.3 InChlKey
FDBYIYFVSAHJLY-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)C1=CC(=NNC1=O)OC2=C(C=C(C=C2Cl)N3C(=O)NC(=O)C(=N3)C#N)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
