3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 45 0 0 0 0 0 0 0999 V2000
-0.9748 -0.9406 1.3290 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1929 0.8220 0.2751 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2368 2.0416 -0.1840 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4514 1.0806 -0.3726 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8992 -0.8239 0.6311 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0730 1.1090 0.7017 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5688 2.1997 0.1027 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4226 0.7778 1.2088 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9091 0.1717 0.8310 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4582 0.3371 0.2017 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6106 0.3508 -0.3094 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2397 -0.8336 0.3211 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1739 -0.1859 0.3199 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2556 3.4760 -0.2295 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9119 0.6168 -0.7366 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8667 -0.3786 -0.5037 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2120 -1.8227 0.5470 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5250 -1.5774 0.1265 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7678 0.2692 -0.8574 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2736 -1.5304 0.6768 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2780 -0.1532 -0.9374 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4614 -0.6206 -1.6777 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9672 -2.4203 -0.1434 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5611 -1.9653 -1.3207 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0291 1.6842 1.3280 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3404 0.3656 2.2229 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3857 2.8273 -0.3137 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3512 2.0027 -0.7749 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7797 4.3125 0.2925 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3123 3.4644 0.0522 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2017 3.6672 -1.3063 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1631 1.5515 -1.2263 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9563 -2.7575 1.0356 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2802 -2.3412 0.2979 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6988 1.3146 -1.1460 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8160 -1.8990 1.5910 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5154 0.9152 -0.9816 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9825 -0.6085 -0.2329 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4397 -0.5878 -1.9289 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9241 -0.2664 -2.5942 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0447 -3.4674 0.1344 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1012 -2.6581 -1.9594 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 2 0 0 0 0
2 3 1 0 0 0 0
2 9 1 0 0 0 0
2 10 1 0 0 0 0
3 7 1 0 0 0 0
3 27 1 0 0 0 0
4 10 1 0 0 0 0
4 11 1 0 0 0 0
4 28 1 0 0 0 0
5 10 2 0 0 0 0
5 12 1 0 0 0 0
6 7 2 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
7 14 1 0 0 0 0
8 13 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
11 12 2 0 0 0 0
11 15 1 0 0 0 0
12 17 1 0 0 0 0
13 19 2 0 0 0 0
13 20 1 0 0 0 0
14 29 1 0 0 0 0
14 30 1 0 0 0 0
14 31 1 0 0 0 0
15 16 2 0 0 0 0
15 32 1 0 0 0 0
16 18 1 0 0 0 0
16 21 1 0 0 0 0
17 18 2 0 0 0 0
17 33 1 0 0 0 0
18 34 1 0 0 0 0
19 22 1 0 0 0 0
19 35 1 0 0 0 0
20 23 2 0 0 0 0
20 36 1 0 0 0 0
21 37 1 0 0 0 0
21 38 1 0 0 0 0
21 39 1 0 0 0 0
22 24 2 0 0 0 0
22 40 1 0 0 0 0
23 24 1 0 0 0 0
23 41 1 0 0 0 0
24 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-benzyl-5-methyl-2-(6-methyl-1H-benzimidazol-2-yl)-1H-pyrazol-3-one
4.2 InChl
InChI=1S/C19H18N4O/c1-12-8-9-16-17(10-12)21-19(20-16)23-18(24)15(13(2)22-23)11-14-6-4-3-5-7-14/h3-10,22H,11H2,1-2H3,(H,20,21)
4.3 InChlKey
IQOKQFQFGHZHJT-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC2=C(C=C1)N=C(N2)N3C(=O)C(=C(N3)C)CC4=CC=CC=C4
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
