3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 54 0 1 0 0 0 0 0999 V2000
-2.1008 1.7726 0.3144 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9787 -1.1894 -0.7134 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6016 2.3560 -1.9434 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8098 1.1356 2.6832 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8137 -2.8778 -1.9417 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5860 -3.8034 0.5628 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7209 0.8801 -0.6090 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9818 -0.4931 0.0384 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7616 -1.3780 0.1751 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9786 1.5482 -1.1469 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7336 1.7462 0.3689 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0245 -1.7292 -0.9558 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3736 -1.8417 1.4321 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0156 2.0409 -0.7703 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0894 1.4249 1.5636 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0533 1.6933 0.4803 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4091 2.0144 -0.7146 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3040 1.3985 1.6193 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1008 -2.5438 -0.8298 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2485 -2.6565 1.5582 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4887 -3.0076 0.4272 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5430 1.6653 0.5393 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1215 0.3139 0.2084 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2379 2.6440 -3.0599 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0737 0.8174 3.8628 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8791 -2.0056 -2.3142 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9242 0.0746 -0.8348 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1070 0.7159 -1.4990 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4111 -0.3224 1.0340 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4465 0.9654 -1.9458 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7107 1.6972 -0.3456 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7425 2.5417 -1.5442 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3232 -1.3849 -1.9426 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9393 -1.5800 2.3222 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0088 -2.1100 -0.4016 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0433 2.2313 -1.5677 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8591 1.1534 2.5186 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0428 -3.0100 2.5436 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8821 1.9503 1.5438 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9528 2.4368 -0.1262 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8753 -0.5111 0.8727 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4191 2.8732 -3.9053 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8356 1.7731 -3.3502 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8522 3.5338 -2.8850 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8046 0.6115 4.6518 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5301 1.6657 4.2028 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5204 -0.0941 3.7360 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7032 -4.0235 1.5028 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3006 -2.3625 -3.2578 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6639 -2.0212 -1.5526 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5127 -0.9841 -2.4582 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3110 -0.9229 -1.0129 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2055 0.8614 -1.5257 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 11 1 0 0 0 0
2 8 1 0 0 0 0
2 35 1 0 0 0 0
3 14 1 0 0 0 0
3 24 1 0 0 0 0
4 15 1 0 0 0 0
4 25 1 0 0 0 0
5 19 1 0 0 0 0
5 26 1 0 0 0 0
6 21 1 0 0 0 0
6 48 1 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 28 1 0 0 0 0
8 9 1 0 0 0 0
8 29 1 0 0 0 0
9 12 2 0 0 0 0
9 13 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
12 19 1 0 0 0 0
12 33 1 0 0 0 0
13 20 2 0 0 0 0
13 34 1 0 0 0 0
14 17 1 0 0 0 0
15 18 2 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
16 22 1 0 0 0 0
17 36 1 0 0 0 0
18 37 1 0 0 0 0
19 21 2 0 0 0 0
20 21 1 0 0 0 0
20 38 1 0 0 0 0
22 23 1 0 0 0 0
22 39 1 0 0 0 0
22 40 1 0 0 0 0
23 27 2 0 0 0 0
23 41 1 0 0 0 0
24 42 1 0 0 0 0
24 43 1 0 0 0 0
24 44 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 49 1 0 0 0 0
26 50 1 0 0 0 0
26 51 1 0 0 0 0
27 52 1 0 0 0 0
27 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[(1S,2R)-2-(2,6-dimethoxy-4-prop-2-enylphenoxy)-1-hydroxypropyl]-2-methoxyphenol
4.2 InChl
InChI=1S/C21H26O6/c1-6-7-14-10-18(25-4)21(19(11-14)26-5)27-13(2)20(23)15-8-9-16(22)17(12-15)24-3/h6,8-13,20,22-23H,1,7H2,2-5H3/t13-,20-/m1/s1
4.3 InChlKey
ULZFTGWWPHYLGI-ZUOKHONESA-N
4.4 Canonical SMILES
CC(C(C1=CC(=C(C=C1)O)OC)O)OC2=C(C=C(C=C2OC)CC=C)OC
4.5 lsomeric SMILES
C[C@H]([C@H](C1=CC(=C(C=C1)O)OC)O)OC2=C(C=C(C=C2OC)CC=C)OC
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
