3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 57 0 0 0 0 0 0 0999 V2000
3.2531 2.9587 -0.2024 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9897 0.4028 0.1826 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7159 1.3247 0.3984 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3419 0.1495 -1.1048 N 0 0 0 0 0 0 0 0 0 0 0 0
5.3651 -0.6508 -0.7598 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6134 1.7343 -0.3137 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1294 -0.5371 0.0271 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1756 -0.0900 -0.5169 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5992 2.2677 0.4471 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3692 -0.0498 0.7812 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4986 -1.5342 -0.1632 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3795 0.8216 -0.3307 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9991 1.7838 0.0616 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9452 -2.5467 -0.9204 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3236 0.8942 -1.3348 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3357 -1.7889 0.9041 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4916 1.5493 0.8367 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0746 0.7988 0.0290 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2416 -3.8707 -0.5965 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4271 1.7302 -1.1643 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6320 -3.1129 1.2281 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5951 2.3852 1.0073 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9152 0.4209 1.0897 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7464 -0.5268 0.5440 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0849 -4.1537 0.4778 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5628 2.4757 0.0067 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8458 -1.3087 1.1390 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9414 -1.5271 -1.7530 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3999 2.4859 -0.2098 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3670 1.6839 -1.3838 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3860 -0.6757 -1.0314 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0853 -1.5132 0.4710 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9550 -0.0718 -1.5970 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8943 3.2385 0.0359 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3520 2.4225 1.5046 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1798 -0.0394 1.8618 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1969 -0.7400 0.6039 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2984 -2.3421 -1.7682 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2273 0.3165 -2.2492 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7633 -1.0142 1.5291 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7731 1.4822 1.6478 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8180 -4.6812 -1.1824 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1810 1.8000 -1.9429 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2843 -3.3341 2.0680 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7045 2.9608 1.9218 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9193 0.7824 2.1080 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3151 -5.1846 0.7305 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4229 3.1253 0.1403 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6380 -2.3820 1.0814 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7910 -1.1090 0.6242 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9818 -1.0526 2.1949 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8305 -2.5587 -1.4102 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4192 -1.3958 -2.7045 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9964 -1.2686 -1.8721 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 2 0 0 0 0
2 6 1 0 0 0 0
2 7 1 0 0 0 0
2 8 1 0 0 0 0
3 9 1 0 0 0 0
3 10 1 0 0 0 0
3 13 1 0 0 0 0
4 5 1 0 0 0 0
4 18 2 0 0 0 0
5 24 1 0 0 0 0
5 28 1 0 0 0 0
6 9 1 0 0 0 0
6 29 1 0 0 0 0
6 30 1 0 0 0 0
7 10 1 0 0 0 0
7 31 1 0 0 0 0
7 32 1 0 0 0 0
8 11 1 0 0 0 0
8 12 1 0 0 0 0
8 33 1 0 0 0 0
9 34 1 0 0 0 0
9 35 1 0 0 0 0
10 36 1 0 0 0 0
10 37 1 0 0 0 0
11 14 2 0 0 0 0
11 16 1 0 0 0 0
12 15 2 0 0 0 0
12 17 1 0 0 0 0
13 18 1 0 0 0 0
14 19 1 0 0 0 0
14 38 1 0 0 0 0
15 20 1 0 0 0 0
15 39 1 0 0 0 0
16 21 2 0 0 0 0
16 40 1 0 0 0 0
17 22 2 0 0 0 0
17 41 1 0 0 0 0
18 23 1 0 0 0 0
19 25 2 0 0 0 0
19 42 1 0 0 0 0
20 26 2 0 0 0 0
20 43 1 0 0 0 0
21 25 1 0 0 0 0
21 44 1 0 0 0 0
22 26 1 0 0 0 0
22 45 1 0 0 0 0
23 24 2 0 0 0 0
23 46 1 0 0 0 0
24 27 1 0 0 0 0
25 47 1 0 0 0 0
26 48 1 0 0 0 0
27 49 1 0 0 0 0
27 50 1 0 0 0 0
27 51 1 0 0 0 0
28 52 1 0 0 0 0
28 53 1 0 0 0 0
28 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4-benzhydrylpiperazin-1-yl)-(1,5-dimethylpyrazol-3-yl)methanone
4.2 InChl
InChI=1S/C23H26N4O/c1-18-17-21(24-25(18)2)23(28)27-15-13-26(14-16-27)22(19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3-12,17,22H,13-16H2,1-2H3
4.3 InChlKey
SSGJAUSSGPIZEE-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=NN1C)C(=O)N2CCN(CC2)C(C3=CC=CC=C3)C4=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
