3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 45 0 1 0 0 0 0 0999 V2000
-1.0730 -4.0823 -0.0428 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5288 -0.0483 1.8370 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4244 -2.9932 -1.4981 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3436 1.1421 -1.9125 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1067 -1.6593 0.0763 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7410 -0.4516 -0.4898 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4512 -1.6602 0.0387 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5996 0.4540 0.1942 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9633 1.4442 -0.7208 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6027 -0.0019 -1.7826 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0548 -0.5014 0.8234 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6111 -2.9564 -0.5840 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3397 0.0868 0.3517 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1038 0.5262 1.5079 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8093 2.5075 -0.3863 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5372 -0.4161 0.8126 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9513 1.5841 1.8567 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2738 1.1319 -0.5458 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2971 2.5584 0.9225 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7259 0.1527 0.3551 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6884 1.2110 -0.5528 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4624 1.7006 -1.0032 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6057 -1.5485 1.7846 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9590 1.8197 -1.0420 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4114 -1.7505 1.1279 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8508 -2.5825 0.4754 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7997 -1.6130 -1.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0440 -0.3896 -2.6232 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4241 1.6869 -2.7600 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8461 -0.2224 2.2514 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0793 3.2666 -1.1129 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3431 1.6451 2.8686 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3224 1.5175 -0.8996 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9567 3.3715 1.2149 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6845 -0.2270 0.7010 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4197 2.5236 -1.7118 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6322 -1.7360 2.1185 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0146 -1.3283 2.6797 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2371 -2.4703 1.3236 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4133 -4.8939 -0.4760 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7301 1.7991 -0.2643 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3257 1.2721 -1.9159 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8150 2.8687 -1.3219 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 40 1 0 0 0 0
2 11 2 0 0 0 0
3 12 2 0 0 0 0
4 9 1 0 0 0 0
4 10 1 0 0 0 0
4 29 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 12 1 0 0 0 0
5 25 1 0 0 0 0
6 8 1 0 0 0 0
6 10 2 0 0 0 0
7 11 1 0 0 0 0
7 26 1 0 0 0 0
7 27 1 0 0 0 0
8 9 1 0 0 0 0
8 14 2 0 0 0 0
9 15 2 0 0 0 0
10 28 1 0 0 0 0
11 13 1 0 0 0 0
13 16 2 0 0 0 0
13 18 1 0 0 0 0
14 17 1 0 0 0 0
14 30 1 0 0 0 0
15 19 1 0 0 0 0
15 31 1 0 0 0 0
16 20 1 0 0 0 0
16 23 1 0 0 0 0
17 19 2 0 0 0 0
17 32 1 0 0 0 0
18 22 2 0 0 0 0
18 33 1 0 0 0 0
19 34 1 0 0 0 0
20 21 2 0 0 0 0
20 35 1 0 0 0 0
21 22 1 0 0 0 0
21 24 1 0 0 0 0
22 36 1 0 0 0 0
23 37 1 0 0 0 0
23 38 1 0 0 0 0
23 39 1 0 0 0 0
24 41 1 0 0 0 0
24 42 1 0 0 0 0
24 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-(2,4-dimethylphenyl)-2-(1H-indol-3-yl)-4-oxobutanoic acid
4.2 InChl
InChI=1S/C20H19NO3/c1-12-7-8-14(13(2)9-12)19(22)10-16(20(23)24)17-11-21-18-6-4-3-5-15(17)18/h3-9,11,16,21H,10H2,1-2H3,(H,23,24)
4.3 InChlKey
HGUYAIJBXSQXGV-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=C(C=C1)C(=O)CC(C2=CNC3=CC=CC=C32)C(=O)O)C
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
