3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 53 0 1 0 0 0 0 0999 V2000
0.1406 1.6853 0.2820 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3876 3.8949 -1.4381 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3710 2.8071 0.6973 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9590 -2.2293 -1.0473 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8814 -3.0153 -1.6408 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0508 -2.4600 1.7211 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8594 1.5770 -0.9484 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3351 1.8901 -0.6802 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0596 0.7280 -0.0426 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2623 2.5696 -1.9435 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3984 -1.6309 0.8323 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2020 -0.7526 0.6864 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9637 0.8904 0.4156 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0734 -1.9214 -0.5139 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2222 1.4549 0.6229 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3414 0.6334 0.7582 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9435 -1.3172 0.4792 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8244 -0.4957 0.3437 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6825 -0.2295 -0.8433 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1065 0.6128 1.3467 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3524 -1.3020 -0.2546 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3223 -2.7773 -0.3563 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7762 -0.4599 1.9353 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3993 -1.4172 1.1347 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6914 3.3026 0.9110 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8637 -2.0377 -2.4575 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7763 0.5741 -1.3864 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4337 2.7676 -0.0276 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8484 2.1450 -1.6165 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7781 2.5144 -2.9076 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8028 2.3735 -2.1021 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1093 -2.5748 1.3124 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1192 -1.1640 1.5162 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3710 -2.4242 -1.1916 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3419 -0.9834 -1.0174 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3443 1.0148 0.9184 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8213 -2.3957 0.4241 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1501 -0.9552 0.2026 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6099 -0.0887 -1.9165 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6245 1.3516 1.9815 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0789 -3.7414 0.1015 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0693 -2.2677 0.2604 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8047 -0.5377 3.0189 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0033 4.4901 -2.1002 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6235 4.3951 0.9428 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0918 2.9815 1.8786 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3570 3.0506 0.0783 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6745 -3.5624 -1.5096 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9787 -2.3753 2.6873 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4005 -2.8660 -2.9317 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3614 -1.1148 -2.7744 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8259 -2.0931 -2.8035 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 13 1 0 0 0 0
2 10 1 0 0 0 0
2 44 1 0 0 0 0
3 15 1 0 0 0 0
3 25 1 0 0 0 0
4 21 1 0 0 0 0
4 26 1 0 0 0 0
5 22 1 0 0 0 0
5 48 1 0 0 0 0
6 24 1 0 0 0 0
6 49 1 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 27 1 0 0 0 0
8 9 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 19 2 0 0 0 0
9 20 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 12 1 0 0 0 0
11 14 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 16 2 0 0 0 0
12 17 1 0 0 0 0
13 15 2 0 0 0 0
13 18 1 0 0 0 0
14 22 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
15 16 1 0 0 0 0
16 36 1 0 0 0 0
17 18 2 0 0 0 0
17 37 1 0 0 0 0
18 38 1 0 0 0 0
19 21 1 0 0 0 0
19 39 1 0 0 0 0
20 23 2 0 0 0 0
20 40 1 0 0 0 0
21 24 2 0 0 0 0
22 41 1 0 0 0 0
22 42 1 0 0 0 0
23 24 1 0 0 0 0
23 43 1 0 0 0 0
25 45 1 0 0 0 0
25 46 1 0 0 0 0
25 47 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
4-[3-hydroxy-2-[4-(3-hydroxypropyl)-2-methoxyphenoxy]propyl]-2-methoxyphenol
4.2 InChl
InChI=1S/C20H26O6/c1-24-19-12-15(5-7-17(19)23)10-16(13-22)26-18-8-6-14(4-3-9-21)11-20(18)25-2/h5-8,11-12,16,21-23H,3-4,9-10,13H2,1-2H3
4.3 InChlKey
UAGBDLXEDIGWJU-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C=CC(=C1)CCCO)OC(CC2=CC(=C(C=C2)O)OC)CO
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
