3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 43 0 1 0 0 0 0 0999 V2000
-7.3148 0.8995 -0.6974 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8508 1.0235 -0.2487 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3689 -1.0429 -0.3556 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4424 0.5862 -0.1585 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.6650 -0.6780 -0.4846 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9483 -1.5272 0.3078 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9048 1.2684 0.3629 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4915 -0.1532 0.0037 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0619 1.6766 -0.5345 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0783 -0.5640 0.0932 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2806 1.3500 1.8437 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2388 -0.0557 -0.0176 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0797 0.3893 -0.1165 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5815 -1.3733 0.2731 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1260 0.6149 -0.5578 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7705 -1.8920 0.3864 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4392 -2.3164 0.4807 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4326 -0.3342 0.0448 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8301 0.0164 -0.0313 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7658 -0.9340 -0.4391 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2451 1.3052 0.3036 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1172 -0.5957 -0.5119 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5963 1.6435 0.2307 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5324 0.6931 -0.1769 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1019 1.9869 0.1940 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7139 1.8099 -1.5661 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5025 2.6222 -0.2004 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6080 2.3607 2.1085 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0833 0.6519 2.1036 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4186 1.0998 2.4719 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2717 1.4204 -0.3806 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5528 -2.6278 0.5584 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2065 -3.3511 0.7113 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5611 1.5644 -0.3869 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3116 -1.4549 -0.5776 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4632 -1.9433 -0.7076 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5438 2.0657 0.6379 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8364 -1.3450 -0.8319 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9144 2.6483 0.4954 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3543 0.2471 -0.5480 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 40 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 34 1 0 0 0 0
5 15 1 0 0 0 0
5 35 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 25 1 0 0 0 0
8 10 1 0 0 0 0
9 15 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 13 2 0 0 0 0
10 16 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 13 1 0 0 0 0
12 14 2 0 0 0 0
13 31 1 0 0 0 0
14 17 1 0 0 0 0
16 17 2 0 0 0 0
16 32 1 0 0 0 0
17 33 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 36 1 0 0 0 0
21 23 2 0 0 0 0
21 37 1 0 0 0 0
22 24 2 0 0 0 0
22 38 1 0 0 0 0
23 24 1 0 0 0 0
23 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[2-(4-hydroxyphenyl)-3H-benzimidazol-5-yl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one
4.2 InChl
InChI=1S/C18H16N4O2/c1-10-8-16(24)21-22-17(10)12-4-7-14-15(9-12)20-18(19-14)11-2-5-13(23)6-3-11/h2-7,9-10,23H,8H2,1H3,(H,19,20)(H,21,24)
4.3 InChlKey
QOAXSEARPHDXFC-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1CC(=O)NN=C1C2=CC3=C(C=C2)N=C(N3)C4=CC=C(C=C4)O
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
