3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 55 0 0 0 0 0 0 0999 V2000
1.8589 1.5000 0.2172 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3188 0.6540 -0.2251 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3158 -2.0213 -2.7866 O 0 5 0 0 0 0 0 0 0 0 0 0
2.1937 0.1215 -2.3256 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7471 -2.9929 0.7340 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4214 -4.0422 -0.7853 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4649 1.5820 0.2319 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9833 2.8442 0.5127 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5370 -1.0468 -2.0312 N 0 3 0 0 0 0 0 0 0 0 0 0
3.4720 -0.2213 0.0895 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0956 1.1316 -0.2087 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5051 -1.7952 1.6186 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7196 2.9932 0.2167 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2323 -2.8388 0.7341 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2021 -1.2753 -0.7927 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1265 -0.4918 1.2975 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7423 2.7644 -0.1668 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5809 -2.5788 -0.4716 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9797 3.6776 0.5060 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5035 3.5109 0.1299 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0732 1.5719 0.0328 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7183 2.1784 -0.8478 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8053 3.2593 -0.8125 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2487 0.4414 0.1557 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1992 -2.0507 2.9162 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6257 -4.2427 1.0575 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0976 5.1408 0.7627 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8820 -0.6136 -0.6876 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4150 0.3338 0.9215 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6713 -1.7611 -0.7640 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2043 -0.8137 0.8452 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8324 -1.8611 0.0023 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6551 -3.0577 -0.0763 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3394 0.3208 1.9900 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3788 -3.4093 -1.1441 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6283 4.5854 0.2449 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7063 2.1684 -1.2863 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9468 4.2509 -1.2181 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3388 -1.1284 3.4909 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6125 -2.7334 3.5394 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1930 -2.4769 2.7447 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7107 -4.3202 1.1816 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1295 -4.5807 1.9730 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3421 -4.9396 0.2611 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4884 5.4149 1.6281 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1393 5.4036 0.9661 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7570 5.6982 -0.1140 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0121 -0.5641 -1.3351 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7218 1.1342 1.5905 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3697 -2.5625 -1.4336 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0991 -0.8506 1.4602 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2948 -3.8045 0.6739 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 17 1 0 0 0 0
2 21 2 0 0 0 0
3 9 1 0 0 0 0
4 9 2 0 0 0 0
5 33 1 0 0 0 0
5 52 1 0 0 0 0
6 33 2 0 0 0 0
7 8 1 0 0 0 0
7 21 1 0 0 0 0
7 24 1 0 0 0 0
8 19 2 0 0 0 0
9 15 1 0 0 0 0
10 11 1 0 0 0 0
10 15 2 0 0 0 0
10 16 1 0 0 0 0
11 22 2 0 0 0 0
12 14 1 0 0 0 0
12 16 2 0 0 0 0
12 25 1 0 0 0 0
13 19 1 0 0 0 0
13 20 2 0 0 0 0
13 21 1 0 0 0 0
14 18 2 0 0 0 0
14 26 1 0 0 0 0
15 18 1 0 0 0 0
16 34 1 0 0 0 0
17 20 1 0 0 0 0
17 23 2 0 0 0 0
18 35 1 0 0 0 0
19 27 1 0 0 0 0
20 36 1 0 0 0 0
22 23 1 0 0 0 0
22 37 1 0 0 0 0
23 38 1 0 0 0 0
24 28 2 0 0 0 0
24 29 1 0 0 0 0
25 39 1 0 0 0 0
25 40 1 0 0 0 0
25 41 1 0 0 0 0
26 42 1 0 0 0 0
26 43 1 0 0 0 0
26 44 1 0 0 0 0
27 45 1 0 0 0 0
27 46 1 0 0 0 0
27 47 1 0 0 0 0
28 30 1 0 0 0 0
28 48 1 0 0 0 0
29 31 2 0 0 0 0
29 49 1 0 0 0 0
30 32 2 0 0 0 0
30 50 1 0 0 0 0
31 32 1 0 0 0 0
31 51 1 0 0 0 0
32 33 1 0 0 0 0
M CHG 2 3 -1 9 1
4. 国际命名与标识
4.1 IUPAC Name
4-[(4Z)-4-[[5-(4,5-dimethyl-2-nitrophenyl)furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
4.2 InChl
InChI=1S/C24H19N3O6/c1-13-10-20(21(27(31)32)11-14(13)2)22-9-8-18(33-22)12-19-15(3)25-26(23(19)28)17-6-4-16(5-7-17)24(29)30/h4-12H,1-3H3,(H,29,30)/b19-12-
4.3 InChlKey
HEKJYZZSCQBJGB-UNOMPAQXSA-N
4.4 Canonical SMILES
CC1=CC(=C(C=C1C)[N+](=O)[O-])C2=CC=C(O2)C=C3C(=NN(C3=O)C4=CC=C(C=C4)C(=O)O)C
4.5 lsomeric SMILES
CC1=CC(=C(C=C1C)[N+](=O)[O-])C2=CC=C(O2)/C=C\3/C(=NN(C3=O)C4=CC=C(C=C4)C(=O)O)C
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
