3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 46 0 0 0 0 0 0 0999 V2000
4.1759 -1.7095 0.6503 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6126 -0.1378 -0.2069 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2921 0.0130 -0.7553 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2367 -2.8109 1.1873 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2536 2.5574 -0.2318 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2249 1.3397 -1.1706 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2338 0.0429 -0.4470 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2340 -0.7439 -0.0409 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4751 2.5449 0.6912 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9733 2.6004 0.6056 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7972 -0.5471 -0.2274 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4912 -0.5708 -0.0122 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8311 -1.8798 0.6742 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1533 -1.0570 -1.3612 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0498 0.1536 0.7271 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2175 -0.8690 -1.5381 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3210 0.3416 0.5502 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9548 -0.1698 -0.5824 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0924 0.1087 0.4222 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4563 -0.4408 0.1442 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6442 0.1813 0.2660 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9210 -0.5483 -0.0596 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8432 1.6012 0.7151 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2932 3.4606 -0.8533 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3408 1.4017 -1.8179 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0845 1.3850 -1.8515 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4399 1.7434 1.4349 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5263 3.4879 1.2481 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4020 2.4623 0.1150 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0827 2.4826 -0.0154 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0074 1.8786 1.4217 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8901 3.5847 1.0829 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7132 -1.6047 -2.1159 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4995 0.5010 1.6515 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7058 -1.2697 -2.4222 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8539 0.9017 1.3126 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6804 -0.5016 1.2371 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1112 1.1523 0.7435 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4568 -1.4780 -0.1896 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5710 -0.5859 0.8208 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4559 -0.0346 -0.8653 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7428 -1.5789 -0.3844 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4702 1.6255 1.6127 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9159 2.1242 0.9544 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3467 2.1750 -0.0703 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 13 1 0 0 0 0
2 12 2 0 0 0 0
3 18 1 0 0 0 0
3 19 1 0 0 0 0
4 13 2 0 0 0 0
5 6 1 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
5 24 1 0 0 0 0
6 7 1 0 0 0 0
6 25 1 0 0 0 0
6 26 1 0 0 0 0
7 8 2 0 0 0 0
7 12 1 0 0 0 0
8 11 1 0 0 0 0
8 13 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 14 2 0 0 0 0
11 15 1 0 0 0 0
14 16 1 0 0 0 0
14 33 1 0 0 0 0
15 17 2 0 0 0 0
15 34 1 0 0 0 0
16 18 2 0 0 0 0
16 35 1 0 0 0 0
17 18 1 0 0 0 0
17 36 1 0 0 0 0
19 20 1 0 0 0 0
19 37 1 0 0 0 0
19 38 1 0 0 0 0
20 21 2 0 0 0 0
20 39 1 0 0 0 0
21 22 1 0 0 0 0
21 23 1 0 0 0 0
22 40 1 0 0 0 0
22 41 1 0 0 0 0
22 42 1 0 0 0 0
23 43 1 0 0 0 0
23 44 1 0 0 0 0
23 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[4-(3-methylbut-2-enoxy)phenyl]-4-(2-methylpropyl)furan-2,5-dione
4.2 InChl
InChI=1S/C19H22O4/c1-12(2)9-10-22-15-7-5-14(6-8-15)17-16(11-13(3)4)18(20)23-19(17)21/h5-9,13H,10-11H2,1-4H3
4.3 InChlKey
ZXIUCXGVUOQMSH-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)CC1=C(C(=O)OC1=O)C2=CC=C(C=C2)OCC=C(C)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
