3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 46 0 1 0 0 0 0 0999 V2000
6.6151 -1.2205 -1.1674 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3426 1.3994 -0.2152 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1932 -1.4089 -0.6339 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0463 -2.7415 -0.8236 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4716 0.7819 -0.5402 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2475 1.4923 0.0552 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4514 -0.7533 -0.4772 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9140 1.0816 -0.5331 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4449 -1.3332 0.9212 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8623 0.6245 0.1753 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7764 1.2741 -2.0231 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4980 0.2561 -0.3146 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5727 -0.9660 1.8447 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6704 1.1693 0.0314 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4749 -2.1722 1.3180 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3779 0.7140 0.5422 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6141 -0.2135 -0.1614 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2624 -0.0015 -0.4244 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4127 2.1125 0.7376 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7681 1.8863 0.9942 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7824 0.4286 0.7808 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3233 -0.7061 0.3303 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5352 -1.7038 -0.4169 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3771 1.1645 -0.0508 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5876 1.0825 -1.5907 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2387 1.3348 1.1410 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3689 2.5736 -0.0878 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5931 -1.1219 -1.0507 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9913 0.5351 1.2535 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7412 1.3424 -2.3668 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2640 0.4549 -2.5606 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2547 2.2128 -2.3250 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1528 -0.5671 0.3258 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5147 -0.1075 -1.3471 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5478 0.1023 2.0799 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5201 -1.5114 2.7933 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5383 -1.2011 1.3861 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5897 -2.1928 -1.1644 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6622 -2.4507 0.6553 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4687 -2.5988 2.3155 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7230 -0.7459 -1.0011 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9447 3.0268 1.0924 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3344 2.6319 1.5467 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3805 1.1486 1.3282 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3709 -0.9263 0.5048 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 38 1 0 0 0 0
2 12 1 0 0 0 0
2 14 1 0 0 0 0
3 17 1 0 0 0 0
3 23 1 0 0 0 0
4 23 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 24 1 0 0 0 0
5 25 1 0 0 0 0
6 8 1 0 0 0 0
6 26 1 0 0 0 0
6 27 1 0 0 0 0
7 9 1 0 0 0 0
7 28 1 0 0 0 0
8 10 2 0 0 0 0
8 11 1 0 0 0 0
9 13 1 0 0 0 0
9 15 2 0 0 0 0
10 12 1 0 0 0 0
10 29 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 18 2 0 0 0 0
14 19 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 17 2 0 0 0 0
16 20 1 0 0 0 0
16 21 1 0 0 0 0
17 18 1 0 0 0 0
18 41 1 0 0 0 0
19 20 2 0 0 0 0
19 42 1 0 0 0 0
20 43 1 0 0 0 0
21 22 2 0 0 0 0
21 44 1 0 0 0 0
22 23 1 0 0 0 0
22 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
7-[(2E,6R)-6-hydroxy-3,7-dimethylocta-2,7-dienoxy]chromen-2-one
4.2 InChl
InChI=1S/C19H22O4/c1-13(2)17(20)8-4-14(3)10-11-22-16-7-5-15-6-9-19(21)23-18(15)12-16/h5-7,9-10,12,17,20H,1,4,8,11H2,2-3H3/b14-10+/t17-/m1/s1
4.3 InChlKey
OWAQHJLCKMIPKB-IDKBZEPQSA-N
4.4 Canonical SMILES
CC(=C)C(CCC(=CCOC1=CC2=C(C=C1)C=CC(=O)O2)C)O
4.5 lsomeric SMILES
CC(=C)[C@@H](CC/C(=C/COC1=CC2=C(C=C1)C=CC(=O)O2)/C)O
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
