3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 53 0 0 0 0 0 0 0999 V2000
-0.0803 -1.0608 -0.5197 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5415 -1.8797 -0.5172 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7108 1.6176 -0.1270 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9018 2.6979 0.2822 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1131 -3.5356 -0.7004 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5362 -2.1710 0.7294 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1294 -1.7084 1.0464 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4946 -1.0295 0.3657 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9091 -0.1331 -0.3218 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2490 -0.5155 -0.3145 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2729 0.4067 -0.1156 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0258 -2.0797 0.3685 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6064 -1.6937 0.6392 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5888 1.2083 -0.1248 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9431 1.7495 0.0811 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0355 -0.2492 -0.8350 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0094 -0.7928 2.2379 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6030 2.1476 0.0760 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8398 1.0789 -0.9383 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6483 -0.0616 -0.1196 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9170 -1.3554 -0.3114 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8502 -2.3509 -0.5249 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3823 1.6808 -2.2404 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0260 2.0740 0.1714 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9524 3.0076 0.0818 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2910 2.9480 1.6308 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5129 -2.8954 -0.0954 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9355 -2.7139 1.5953 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6511 -0.3943 1.2413 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4739 -1.4642 0.1295 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1599 -2.7533 -0.4769 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0229 -2.6011 0.8324 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4999 -1.0419 1.5110 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8693 -0.8578 -1.7236 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8596 -0.9268 2.9163 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1207 -0.9969 2.8415 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9961 0.2535 1.9174 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4164 3.2047 0.2358 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4585 0.6432 0.0280 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9412 -1.7124 -0.3179 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1217 2.4006 -2.6064 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4287 2.2008 -2.1026 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2381 0.9271 -3.0217 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0604 2.4586 0.5058 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6313 2.9180 -0.1770 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5382 1.6634 1.0437 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0313 3.1662 0.0237 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5069 3.6185 -0.7109 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6351 3.3246 1.0810 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1061 3.6768 1.6222 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6462 2.0326 2.1143 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4532 3.3680 2.1964 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 10 1 0 0 0 0
2 22 1 0 0 0 0
3 14 1 0 0 0 0
3 25 1 0 0 0 0
4 15 1 0 0 0 0
4 26 1 0 0 0 0
5 22 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 27 1 0 0 0 0
6 28 1 0 0 0 0
7 12 2 0 0 0 0
7 17 1 0 0 0 0
8 16 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 10 1 0 0 0 0
9 14 2 0 0 0 0
10 11 2 0 0 0 0
11 15 1 0 0 0 0
11 20 1 0 0 0 0
12 13 1 0 0 0 0
12 31 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 18 1 0 0 0 0
15 18 2 0 0 0 0
16 19 2 0 0 0 0
16 34 1 0 0 0 0
17 35 1 0 0 0 0
17 36 1 0 0 0 0
17 37 1 0 0 0 0
18 38 1 0 0 0 0
19 23 1 0 0 0 0
19 24 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 40 1 0 0 0 0
23 41 1 0 0 0 0
23 42 1 0 0 0 0
23 43 1 0 0 0 0
24 44 1 0 0 0 0
24 45 1 0 0 0 0
24 46 1 0 0 0 0
25 47 1 0 0 0 0
25 48 1 0 0 0 0
25 49 1 0 0 0 0
26 50 1 0 0 0 0
26 51 1 0 0 0 0
26 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
8-[(2E)-3,7-dimethylocta-2,6-dienoxy]-5,7-dimethoxychromen-2-one
4.2 InChl
InChI=1S/C21H26O5/c1-14(2)7-6-8-15(3)11-12-25-21-18(24-5)13-17(23-4)16-9-10-19(22)26-20(16)21/h7,9-11,13H,6,8,12H2,1-5H3/b15-11+
4.3 InChlKey
UFGXRHHXLABPNI-RVDMUPIBSA-N
4.4 Canonical SMILES
CC(=CCCC(=CCOC1=C(C=C(C2=C1OC(=O)C=C2)OC)OC)C)C
4.5 lsomeric SMILES
CC(=CCC/C(=C/COC1=C(C=C(C2=C1OC(=O)C=C2)OC)OC)/C)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
