3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 38 0 0 0 0 0 0 0999 V2000
-0.5804 0.8984 -1.5821 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7045 -2.7000 0.2659 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0852 1.2575 -0.9411 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0488 1.6471 1.8138 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1430 2.0998 0.9484 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0518 0.8125 1.0553 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9470 0.9743 0.3860 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6302 0.4226 -0.8555 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9129 -0.5747 1.0104 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1176 1.4282 0.3993 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0254 0.4750 1.1164 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8398 -1.3463 0.3093 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0445 0.6567 -0.3017 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3918 -0.6286 -1.3662 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9057 -0.7305 -0.3466 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7870 -0.5760 0.6054 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4702 -1.1278 -0.6359 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3282 0.2757 -2.8402 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5923 -3.2639 0.9592 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3119 1.0811 2.6828 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5499 2.5324 2.2257 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7888 2.7510 0.1385 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7927 2.7408 1.5593 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0724 -1.0040 1.5455 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2297 2.5093 0.4287 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2818 0.8935 2.0860 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2051 -1.1073 -2.3211 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6243 -1.3379 -0.8913 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6260 -0.9656 1.1745 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0635 -1.9467 -1.0322 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5408 0.7776 -3.2783 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1619 0.4181 -3.5360 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0576 -0.7790 -2.7213 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6258 0.5746 -1.3740 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6390 -4.3486 0.8164 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3597 -2.9271 0.5347 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6549 -3.0810 2.0373 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 18 1 0 0 0 0
2 12 1 0 0 0 0
2 19 1 0 0 0 0
3 13 1 0 0 0 0
3 34 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 20 1 0 0 0 0
4 21 1 0 0 0 0
5 7 1 0 0 0 0
5 22 1 0 0 0 0
5 23 1 0 0 0 0
6 9 1 0 0 0 0
6 10 2 0 0 0 0
7 8 1 0 0 0 0
7 11 2 0 0 0 0
8 14 2 0 0 0 0
9 12 2 0 0 0 0
9 24 1 0 0 0 0
10 13 1 0 0 0 0
10 25 1 0 0 0 0
11 16 1 0 0 0 0
11 26 1 0 0 0 0
12 15 1 0 0 0 0
13 15 2 0 0 0 0
14 17 1 0 0 0 0
14 27 1 0 0 0 0
15 28 1 0 0 0 0
16 17 2 0 0 0 0
16 29 1 0 0 0 0
17 30 1 0 0 0 0
18 31 1 0 0 0 0
18 32 1 0 0 0 0
18 33 1 0 0 0 0
19 35 1 0 0 0 0
19 36 1 0 0 0 0
19 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-methoxy-5-[2-(2-methoxyphenyl)ethyl]phenol
4.2 InChl
InChI=1S/C16H18O3/c1-18-15-10-12(9-14(17)11-15)7-8-13-5-3-4-6-16(13)19-2/h3-6,9-11,17H,7-8H2,1-2H3
4.3 InChlKey
CTQWBUQUEQSOJO-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC=CC=C1CCC2=CC(=CC(=C2)OC)O
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
