3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 51 0 0 0 0 0 0 0999 V2000
-8.3793 0.8300 0.1832 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4876 1.4967 0.2003 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6316 0.2563 0.0415 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0519 -0.2738 0.1999 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8766 -1.6367 0.2327 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1322 -0.5934 -0.7124 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4563 -0.6080 0.3916 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.5634 -0.3270 -0.9335 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0997 1.4828 0.6963 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9526 -0.4376 -0.3157 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5140 1.2760 1.2268 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2618 0.0449 -0.1461 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3770 1.1281 -0.3205 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7244 -1.2579 -0.1665 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0109 0.9171 -0.5079 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3582 -1.4688 -0.3538 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5016 -0.3812 -0.5245 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5388 -1.9284 0.3281 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8005 -0.8096 0.3146 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7860 0.3143 0.2343 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2990 0.3001 0.0574 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0856 -3.3389 0.4565 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4320 1.6893 -0.0830 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4536 -0.4960 0.0511 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6922 2.2697 -0.2267 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7138 0.0845 -0.0924 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8330 1.4674 -0.2313 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5992 0.3260 -1.8143 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2449 -1.3212 -1.2654 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4476 1.7603 1.5327 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1021 2.3018 -0.0334 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6735 -0.7606 -1.0734 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9714 -1.1743 0.4965 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5301 0.5497 2.0485 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9101 2.2208 1.6122 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7394 2.1531 -0.3259 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3714 -2.1206 -0.0237 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3515 1.7706 -0.6433 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9702 -2.4842 -0.3632 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5559 -2.2566 0.6540 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3902 -3.9191 -0.4205 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9965 -3.4078 0.5427 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5225 -3.8024 1.3468 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5833 2.3627 -0.0894 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4161 -1.5765 0.1519 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7860 3.3463 -0.3356 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6027 -0.5396 -0.0971 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8142 1.9193 -0.3435 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 11 1 0 0 0 0
2 20 2 0 0 0 0
3 8 1 0 0 0 0
3 9 1 0 0 0 0
3 12 1 0 0 0 0
4 5 1 0 0 0 0
4 20 1 0 0 0 0
4 21 1 0 0 0 0
5 18 1 0 0 0 0
5 40 1 0 0 0 0
6 7 2 0 0 0 0
6 17 1 0 0 0 0
7 19 1 0 0 0 0
8 10 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 11 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 13 2 0 0 0 0
12 14 1 0 0 0 0
13 15 1 0 0 0 0
13 36 1 0 0 0 0
14 16 2 0 0 0 0
14 37 1 0 0 0 0
15 17 2 0 0 0 0
15 38 1 0 0 0 0
16 17 1 0 0 0 0
16 39 1 0 0 0 0
18 19 2 0 0 0 0
18 22 1 0 0 0 0
19 20 1 0 0 0 0
21 23 2 0 0 0 0
21 24 1 0 0 0 0
22 41 1 0 0 0 0
22 42 1 0 0 0 0
22 43 1 0 0 0 0
23 25 1 0 0 0 0
23 44 1 0 0 0 0
24 26 2 0 0 0 0
24 45 1 0 0 0 0
25 27 2 0 0 0 0
25 46 1 0 0 0 0
26 27 1 0 0 0 0
26 47 1 0 0 0 0
27 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-methyl-4-[(4-morpholin-4-ylphenyl)diazenyl]-2-phenyl-1H-pyrazol-3-one
4.2 InChl
InChI=1S/C20H21N5O2/c1-15-19(20(26)25(23-15)18-5-3-2-4-6-18)22-21-16-7-9-17(10-8-16)24-11-13-27-14-12-24/h2-10,23H,11-14H2,1H3
4.3 InChlKey
BPLMVWHZMFTKIE-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C(=O)N(N1)C2=CC=CC=C2)N=NC3=CC=C(C=C3)N4CCOCC4
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
