3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
29 30 0 0 0 0 0 0 0999 V2000
-2.7827 1.5423 0.4027 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6619 -1.0314 -0.3869 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1468 1.9040 0.6869 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4221 -0.2567 -0.0421 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0261 -1.5057 -0.3984 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8618 -0.1537 -0.0213 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4578 0.7851 0.2784 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9154 0.5040 0.1311 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3376 -0.7047 -0.2394 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4776 1.0693 -0.2879 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6379 -1.2772 0.2643 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2967 -1.7004 -0.4836 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8688 1.1689 -0.2684 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0291 -1.1776 0.2838 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6446 0.0455 0.0174 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0760 2.3154 -0.7360 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2408 -1.5271 0.7995 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9107 1.9566 -0.5508 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1903 -2.2412 0.4908 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6561 -2.7021 -0.7704 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3488 2.1190 -0.4842 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6334 -2.0514 0.5093 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7278 0.1228 0.0313 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1706 2.7648 -1.1584 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7472 3.1266 -0.4386 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5862 1.7197 -1.5008 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7339 -2.4382 1.1358 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2861 -1.7768 0.5948 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2220 -0.7745 1.5953 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 16 1 0 0 0 0
2 9 1 0 0 0 0
2 17 1 0 0 0 0
3 7 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 7 1 0 0 0 0
5 12 2 0 0 0 0
6 10 2 0 0 0 0
6 11 1 0 0 0 0
7 8 1 0 0 0 0
8 9 2 0 0 0 0
9 12 1 0 0 0 0
10 13 1 0 0 0 0
10 18 1 0 0 0 0
11 14 2 0 0 0 0
11 19 1 0 0 0 0
12 20 1 0 0 0 0
13 15 2 0 0 0 0
13 21 1 0 0 0 0
14 15 1 0 0 0 0
14 22 1 0 0 0 0
15 23 1 0 0 0 0
16 24 1 0 0 0 0
16 25 1 0 0 0 0
16 26 1 0 0 0 0
17 27 1 0 0 0 0
17 28 1 0 0 0 0
17 29 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4,5-dimethoxy-2-phenylpyridazin-3-one
4.2 InChl
InChI=1S/C12H12N2O3/c1-16-10-8-13-14(12(15)11(10)17-2)9-6-4-3-5-7-9/h3-8H,1-2H3
4.3 InChlKey
NEFZKJCNHBXWLP-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C(=O)N(N=C1)C2=CC=CC=C2)OC
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
