3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 49 0 0 0 0 0 0 0999 V2000
1.4051 -1.6928 -1.9052 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2397 0.5828 1.2134 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6077 -1.6980 -0.2268 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1005 -1.5139 1.6013 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3143 -1.3584 -0.0714 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4236 2.9371 -0.7147 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7346 2.9881 0.3014 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2751 1.6979 -0.5837 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6788 1.8379 0.2050 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3735 1.7140 0.2614 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9430 0.5660 -1.3111 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4505 0.6837 0.9544 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7899 1.9158 -0.6347 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7295 -0.5796 -1.1901 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1601 0.5684 0.3823 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8382 -0.5784 -0.3435 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3334 -0.3925 0.8640 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6726 0.8398 -0.7253 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4445 -0.3143 0.0242 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2567 -1.6106 -2.7470 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0210 0.1887 2.5665 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9638 -2.8794 0.2443 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3033 -2.5318 0.9990 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4145 -1.3707 0.8362 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0514 3.8287 -0.5887 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0262 3.0001 -1.7365 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2842 3.9284 0.1636 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3268 3.0395 1.3201 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6250 2.6059 0.8292 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0770 0.6270 -1.9605 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5921 0.6172 1.6185 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9772 2.8084 -1.2257 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5352 0.9069 -1.3825 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1447 -2.5849 -3.2341 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6573 -1.4390 -2.1682 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3921 -0.8709 -3.5434 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6566 -0.8421 2.6151 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3071 0.8624 3.0511 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9742 0.2478 3.0989 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7044 -3.4688 0.7931 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1379 -2.6527 0.9269 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6117 -3.4816 -0.5977 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3009 -2.1519 0.7828 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7729 -2.8972 0.0803 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2181 -3.3631 1.7039 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0463 -0.4898 0.6846 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0600 -1.4056 1.8712 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0101 -2.2664 0.6402 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 20 1 0 0 0 0
2 15 1 0 0 0 0
2 21 1 0 0 0 0
3 16 1 0 0 0 0
3 22 1 0 0 0 0
4 17 1 0 0 0 0
4 23 1 0 0 0 0
5 19 1 0 0 0 0
5 24 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 25 1 0 0 0 0
6 26 1 0 0 0 0
7 9 1 0 0 0 0
7 27 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 12 2 0 0 0 0
9 13 1 0 0 0 0
10 15 1 0 0 0 0
10 29 1 0 0 0 0
11 14 2 0 0 0 0
11 30 1 0 0 0 0
12 17 1 0 0 0 0
12 31 1 0 0 0 0
13 18 2 0 0 0 0
13 32 1 0 0 0 0
14 16 1 0 0 0 0
15 16 2 0 0 0 0
17 19 2 0 0 0 0
18 19 1 0 0 0 0
18 33 1 0 0 0 0
20 34 1 0 0 0 0
20 35 1 0 0 0 0
20 36 1 0 0 0 0
21 37 1 0 0 0 0
21 38 1 0 0 0 0
21 39 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
24 46 1 0 0 0 0
24 47 1 0 0 0 0
24 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-[2-(3,4-dimethoxyphenyl)ethyl]-1,2,3-trimethoxybenzene
4.2 InChl
InChI=1S/C19H24O5/c1-20-15-9-8-13(10-16(15)21-2)6-7-14-11-17(22-3)19(24-5)18(12-14)23-4/h8-12H,6-7H2,1-5H3
4.3 InChlKey
XKKZNLRWNSUNBW-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C=C(C=C1)CCC2=CC(=C(C(=C2)OC)OC)OC)OC
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
