3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 45 0 0 0 0 0 0 0999 V2000
-1.8300 1.4927 -0.0488 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8318 -1.4685 0.0970 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8694 -3.9097 0.2359 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2431 2.5337 -0.1104 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0139 -3.9127 -0.6652 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9899 -2.2635 0.1324 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1064 -0.7295 0.0660 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0460 0.1230 0.0188 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1807 0.1461 0.0223 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2991 -2.0962 0.1389 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3492 -0.1679 0.0306 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4886 -0.3019 0.0482 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4356 1.5233 -0.0542 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6139 -2.5707 0.1654 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7007 -1.6800 0.1205 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4277 0.7568 -0.0203 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1890 -3.0370 0.1855 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5698 0.0847 0.0116 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1991 -1.3348 0.0864 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5942 0.5998 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8737 0.6135 -0.0195 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5243 1.3591 -0.0377 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6245 2.2666 -0.0831 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9864 1.0646 -0.0460 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3936 3.7051 0.2747 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3077 1.6035 -0.0711 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8348 1.8137 -0.4431 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7890 2.4006 1.1053 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0853 1.3857 -1.1423 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7167 -2.0704 0.1423 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3837 1.8307 -0.0759 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4409 -2.9881 1.0895 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8316 -4.0506 0.2446 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0230 3.7883 1.3020 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3097 4.3010 0.2023 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6526 4.1514 -0.3972 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6931 2.4763 -0.4881 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0023 0.7725 -0.7020 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7687 1.7898 2.0143 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8146 2.7600 0.9690 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1482 3.2749 1.2620 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0948 1.7808 -1.1945 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7375 0.8089 -1.9941 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 13 1 0 0 0 0
2 11 1 0 0 0 0
2 19 1 0 0 0 0
3 14 1 0 0 0 0
3 33 1 0 0 0 0
4 13 2 0 0 0 0
5 17 2 0 0 0 0
6 19 2 0 0 0 0
7 8 1 0 0 0 0
7 9 2 0 0 0 0
7 10 1 0 0 0 0
8 11 2 3 0 0 0
8 13 1 0 0 0 0
9 12 1 0 0 0 0
10 14 2 0 0 0 0
10 17 1 0 0 0 0
11 16 1 0 0 0 0
12 15 2 0 0 0 0
12 20 1 0 0 0 0
14 15 1 0 0 0 0
15 30 1 0 0 0 0
16 18 2 0 0 0 0
16 31 1 0 0 0 0
17 32 1 0 0 0 0
18 19 1 0 0 0 0
18 21 1 0 0 0 0
20 22 3 0 0 0 0
21 24 3 0 0 0 0
22 23 1 0 0 0 0
23 25 1 0 0 0 0
23 27 2 0 0 0 0
24 26 1 0 0 0 0
25 34 1 0 0 0 0
25 35 1 0 0 0 0
25 36 1 0 0 0 0
26 28 1 0 0 0 0
26 29 2 0 0 0 0
27 37 1 0 0 0 0
27 38 1 0 0 0 0
28 39 1 0 0 0 0
28 40 1 0 0 0 0
28 41 1 0 0 0 0
29 42 1 0 0 0 0
29 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-hydroxy-7-(3-methylbut-3-en-1-ynyl)-3-[4-(3-methylbut-3-en-1-ynyl)-5-oxofuran-2-ylidene]-2-oxo-1-benzofuran-4-carbaldehyde
4.2 InChl
InChI=1S/C23H14O6/c1-12(2)5-7-14-9-17(25)16(11-24)19-20(23(27)29-21(14)19)18-10-15(22(26)28-18)8-6-13(3)4/h9-11,25H,1,3H2,2,4H3
4.3 InChlKey
FZNSNRDGUCILLQ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=C)C#CC1=CC(=C(C2=C1OC(=O)C2=C3C=C(C(=O)O3)C#CC(=C)C)C=O)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
