3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 55 0 1 0 0 0 0 0999 V2000
-1.6402 -3.4278 0.6732 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8448 4.3027 0.7212 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4334 1.8053 -1.7355 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3723 0.5033 -0.1263 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1694 -1.2069 -0.0803 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5635 -3.4488 0.5431 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7766 -2.8932 0.2963 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0702 -0.3973 -0.3705 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1113 -1.4080 -0.0916 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5554 -2.5826 0.3133 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8682 -2.5365 0.3547 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2950 0.6826 0.6249 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4850 -1.6406 -0.0985 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4547 -0.6995 -0.2501 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5291 -0.7224 -0.4662 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4670 2.0037 0.2023 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3355 0.3833 1.9895 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5053 -1.1751 0.5371 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6966 0.2880 -1.2069 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6775 3.0174 1.1368 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2819 0.2673 -1.4158 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7856 -0.8243 0.1281 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5462 1.3972 2.9240 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7925 -0.6651 0.3681 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9838 0.7980 -1.3759 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7173 2.7142 2.4977 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0319 0.3216 -0.5883 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2945 1.1580 -1.7723 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7982 0.0663 -0.2283 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5527 1.0574 -1.1786 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6353 2.0096 -1.5598 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3743 0.8522 -0.7655 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0839 -0.0879 -1.4192 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5251 -4.4119 0.8544 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4352 2.2415 -0.8585 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1910 -0.6250 2.3667 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3565 -1.9120 1.3197 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9107 0.6751 -1.8480 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3248 0.3593 -1.9193 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0044 -1.5809 0.8777 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5735 1.1620 3.9841 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5940 -1.0432 0.9974 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1265 1.5629 -2.1341 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8803 3.4996 3.2306 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0932 1.9214 -2.5192 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7744 -0.0219 0.2413 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2225 2.9825 -1.8474 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3186 2.1868 -0.7223 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2086 1.6090 -2.4017 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7897 4.3300 -0.2496 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3424 2.1570 -1.8467 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 2 0 0 0 0
2 20 1 0 0 0 0
2 50 1 0 0 0 0
3 32 1 0 0 0 0
3 51 1 0 0 0 0
4 32 2 0 0 0 0
5 8 1 0 0 0 0
5 11 1 0 0 0 0
5 14 1 0 0 0 0
6 7 1 0 0 0 0
6 10 1 0 0 0 0
6 34 1 0 0 0 0
7 13 2 0 0 0 0
8 9 1 0 0 0 0
8 12 1 0 0 0 0
8 33 1 0 0 0 0
9 10 2 0 0 0 0
9 13 1 0 0 0 0
10 11 1 0 0 0 0
12 16 2 0 0 0 0
12 17 1 0 0 0 0
13 15 1 0 0 0 0
14 18 2 0 0 0 0
14 19 1 0 0 0 0
15 21 2 0 0 0 0
15 22 1 0 0 0 0
16 20 1 0 0 0 0
16 35 1 0 0 0 0
17 23 2 0 0 0 0
17 36 1 0 0 0 0
18 24 1 0 0 0 0
18 37 1 0 0 0 0
19 25 2 0 0 0 0
19 38 1 0 0 0 0
20 26 2 0 0 0 0
21 28 1 0 0 0 0
21 39 1 0 0 0 0
22 29 2 0 0 0 0
22 40 1 0 0 0 0
23 26 1 0 0 0 0
23 41 1 0 0 0 0
24 27 2 0 0 0 0
24 42 1 0 0 0 0
25 27 1 0 0 0 0
25 43 1 0 0 0 0
26 44 1 0 0 0 0
27 32 1 0 0 0 0
28 30 2 0 0 0 0
28 45 1 0 0 0 0
29 30 1 0 0 0 0
29 46 1 0 0 0 0
30 31 1 0 0 0 0
31 47 1 0 0 0 0
31 48 1 0 0 0 0
31 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[4-(3-hydroxyphenyl)-3-(4-methylphenyl)-6-oxo-1,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoic acid
4.2 InChl
InChI=1S/C25H19N3O4/c1-14-5-7-15(8-6-14)21-20-22(27-26-21)24(30)28(18-11-9-16(10-12-18)25(31)32)23(20)17-3-2-4-19(29)13-17/h2-13,23,29H,1H3,(H,26,27)(H,31,32)
4.3 InChlKey
VGUQVYZXABOXCX-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC=C(C=C1)C2=NNC3=C2C(N(C3=O)C4=CC=C(C=C4)C(=O)O)C5=CC(=CC=C5)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
