3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 46 0 1 0 0 0 0 0999 V2000
7.7389 -0.9143 -0.0231 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5624 -0.6251 0.1679 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7448 0.9076 0.5111 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1421 -0.4464 0.1487 N 0 0 0 0 0 0 0 0 0 0 0 0
6.0343 0.5019 0.5638 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5557 1.6953 -0.2780 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1856 -1.3450 -0.3274 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8435 0.0866 0.0617 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5771 -1.3548 -0.9401 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4251 0.5635 -0.0389 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1020 -2.2587 0.8970 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0883 0.1485 0.0350 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3863 -0.3524 0.1392 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1968 1.4848 -0.2313 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5515 -0.5967 -0.0813 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1756 1.9089 -0.3069 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8639 2.3894 -0.4071 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0915 0.5178 -0.0461 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5029 0.2227 0.0095 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4032 1.2011 0.4297 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9658 -1.0407 -0.3575 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7675 0.9160 0.4833 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3301 -1.3258 -0.3041 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2311 -0.3473 0.1163 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9679 -1.9365 -0.2213 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4754 -1.6999 -1.0831 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5627 -0.8657 -1.9218 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9368 -2.3803 -1.0778 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2877 -3.2989 0.6082 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8468 -1.9873 1.6536 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1317 -2.2218 1.3960 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5341 -1.4045 0.3335 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9921 2.6125 -0.4520 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6764 3.4375 -0.6176 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3031 -1.4235 0.3552 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6446 1.1138 1.0960 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0629 2.1913 0.7229 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2913 -1.8207 -0.7022 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4646 1.6819 0.8122 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6224 -2.3258 -0.6058 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7380 -2.1329 -1.2741 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0570 -1.9820 -0.1182 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5516 -2.7006 0.4440 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 2 0 0 0 0
2 24 1 0 0 0 0
2 25 1 0 0 0 0
3 5 1 0 0 0 0
3 8 2 0 0 0 0
4 12 1 0 0 0 0
4 18 1 0 0 0 0
4 35 1 0 0 0 0
5 15 1 0 0 0 0
5 36 1 0 0 0 0
6 14 1 0 0 0 0
6 18 2 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 11 1 0 0 0 0
7 26 1 0 0 0 0
8 10 1 0 0 0 0
9 15 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 13 2 0 0 0 0
10 16 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 13 1 0 0 0 0
12 14 2 0 0 0 0
13 32 1 0 0 0 0
14 17 1 0 0 0 0
16 17 2 0 0 0 0
16 33 1 0 0 0 0
17 34 1 0 0 0 0
18 19 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
20 22 1 0 0 0 0
20 37 1 0 0 0 0
21 23 2 0 0 0 0
21 38 1 0 0 0 0
22 24 2 0 0 0 0
22 39 1 0 0 0 0
23 24 1 0 0 0 0
23 40 1 0 0 0 0
25 41 1 0 0 0 0
25 42 1 0 0 0 0
25 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[2-(4-methoxyphenyl)-3H-benzimidazol-5-yl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one
4.2 InChl
InChI=1S/C19H18N4O2/c1-11-9-17(24)22-23-18(11)13-5-8-15-16(10-13)21-19(20-15)12-3-6-14(25-2)7-4-12/h3-8,10-11H,9H2,1-2H3,(H,20,21)(H,22,24)
4.3 InChlKey
GLBJJMFZWDBELO-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1CC(=O)NN=C1C2=CC3=C(C=C2)N=C(N3)C4=CC=C(C=C4)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
