3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 49 0 1 0 0 0 0 0999 V2000
3.5803 -0.6545 -0.3685 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0099 2.2339 -1.1637 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9093 -2.8605 -0.3513 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8169 -1.2217 -1.8109 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9246 3.6687 0.0512 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1097 -1.3808 0.6446 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9506 0.8288 0.5344 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1544 -0.4623 -0.2703 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1804 1.6314 0.1171 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5395 -1.6914 0.3800 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2458 0.5557 0.0291 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6486 1.5867 0.4057 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0312 -1.6090 0.4475 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2097 2.0103 -0.8487 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1134 1.8629 1.5410 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7114 -1.4517 -0.7227 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6178 -1.6895 1.6797 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9912 2.7096 -0.9679 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3143 2.5621 1.4219 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8330 -4.0216 0.4605 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7532 2.9855 0.1673 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1027 -1.3753 -0.6610 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0091 -1.6131 1.7416 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7515 -1.4560 0.5713 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0768 -1.1479 -3.0280 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0978 0.5809 1.5970 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8127 -0.3518 -1.3060 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4369 2.4232 0.8280 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9642 -1.7732 1.3907 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0341 0.7777 -0.6957 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6984 0.3672 1.0080 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8439 2.6803 -1.3888 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7528 1.7766 -1.7587 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2146 1.5404 2.5255 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1614 -1.4111 -1.6559 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0521 -1.8109 2.5995 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3276 3.0248 -1.9520 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9039 2.7735 2.3097 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1569 -4.8756 -0.1414 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8088 -4.2145 0.7923 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5035 -3.9421 1.3220 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5016 -1.6761 2.7082 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0731 3.8823 -0.8860 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3810 -1.4531 1.5759 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8025 -1.0218 -3.8383 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5360 -2.0790 -3.2290 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4218 -0.2702 -3.0504 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 11 1 0 0 0 0
2 9 1 0 0 0 0
2 32 1 0 0 0 0
3 10 1 0 0 0 0
3 20 1 0 0 0 0
4 22 1 0 0 0 0
4 25 1 0 0 0 0
5 21 1 0 0 0 0
5 43 1 0 0 0 0
6 24 1 0 0 0 0
6 44 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 12 1 0 0 0 0
7 26 1 0 0 0 0
8 10 1 0 0 0 0
8 27 1 0 0 0 0
9 11 1 0 0 0 0
9 28 1 0 0 0 0
10 13 1 0 0 0 0
10 29 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 14 2 0 0 0 0
12 15 1 0 0 0 0
13 16 2 0 0 0 0
13 17 1 0 0 0 0
14 18 1 0 0 0 0
14 33 1 0 0 0 0
15 19 2 0 0 0 0
15 34 1 0 0 0 0
16 22 1 0 0 0 0
16 35 1 0 0 0 0
17 23 2 0 0 0 0
17 36 1 0 0 0 0
18 21 2 0 0 0 0
18 37 1 0 0 0 0
19 21 1 0 0 0 0
19 38 1 0 0 0 0
20 39 1 0 0 0 0
20 40 1 0 0 0 0
20 41 1 0 0 0 0
22 24 2 0 0 0 0
23 24 1 0 0 0 0
23 42 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
4. 国际命名与标识
4.1 IUPAC Name
5-[(4-hydroxy-3-methoxyphenyl)-methoxymethyl]-4-(4-hydroxyphenyl)oxolan-3-ol
4.2 InChl
InChI=1S/C19H22O6/c1-23-16-9-12(5-8-14(16)21)18(24-2)19-17(15(22)10-25-19)11-3-6-13(20)7-4-11/h3-9,15,17-22H,10H2,1-2H3
4.3 InChlKey
YNZAIYQWLLYYIN-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C=CC(=C1)C(C2C(C(CO2)O)C3=CC=C(C=C3)O)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
