3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 50 0 0 0 0 0 0 0999 V2000
1.8999 2.7800 0.3243 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.0905 0.1405 1.1988 S 0 0 0 0 0 0 0 0 0 0 0 0
4.6041 1.9397 -0.3352 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4085 -0.3371 0.0271 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6533 -1.4156 0.3883 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.4572 -0.1304 -0.0307 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7821 -0.6500 -0.3230 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9691 -0.1179 -0.1289 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1033 -1.5373 0.1972 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9535 0.7513 1.1570 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1148 0.4221 -1.3333 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0472 -0.2183 -1.7700 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0031 -2.1598 -0.1833 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7291 0.1025 0.6189 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2936 1.0856 -0.3307 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2529 -1.3099 -0.0194 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1982 -0.0950 -0.3125 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9018 1.0971 -0.4231 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8612 -1.2984 -0.1115 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9225 0.9665 -0.0101 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6976 -0.0823 -0.4118 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7468 0.1074 0.7282 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4927 1.1559 0.3734 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4234 -1.1967 0.7102 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1960 -1.4646 0.2588 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8742 -2.2229 -0.6270 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7593 -1.9903 1.1343 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6699 1.8022 1.0331 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0455 0.7200 1.2479 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5266 0.4032 2.1050 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2088 0.3870 -1.2736 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8350 1.4643 -1.5226 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8060 -0.1667 -2.2051 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0241 0.8656 -1.9131 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3086 -0.6550 -2.4527 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0380 -0.5545 -2.0981 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3596 -2.7404 -0.8557 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8449 -2.5122 0.8433 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0368 -2.4193 -0.4437 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7669 -0.2112 0.4550 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4853 -0.1020 1.6682 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7078 1.1874 0.4837 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8260 2.0282 -0.4195 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7268 -2.2725 0.1378 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3855 2.0402 -0.5793 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3126 -2.2322 -0.0238 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3501 -1.0203 -0.8618 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3808 0.7185 -1.0909 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8123 -2.0675 1.0018 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
2 21 1 0 0 0 0
2 22 1 0 0 0 0
3 20 2 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
4 20 1 0 0 0 0
5 24 2 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
7 12 1 0 0 0 0
7 13 1 0 0 0 0
7 14 1 0 0 0 0
8 15 2 0 0 0 0
8 16 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
11 33 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 18 1 0 0 0 0
15 43 1 0 0 0 0
16 19 2 0 0 0 0
16 44 1 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
17 21 1 0 0 0 0
18 45 1 0 0 0 0
19 46 1 0 0 0 0
20 23 1 0 0 0 0
21 47 1 0 0 0 0
21 48 1 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
24 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-tert-butyl-5-[(4-tert-butylphenyl)methylsulfanyl]-4-chloropyridazin-3-one
4.2 InChl
InChI=1S/C19H25ClN2OS/c1-18(2,3)14-9-7-13(8-10-14)12-24-15-11-21-22(19(4,5)6)17(23)16(15)20/h7-11H,12H2,1-6H3
4.3 InChlKey
DWFZBUWUXWZWKD-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)C1=CC=C(C=C1)CSC2=C(C(=O)N(N=C2)C(C)(C)C)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
