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
0.1241 2.4442 -1.8993 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0457 -2.0447 -1.4017 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7590 -1.9565 -0.1566 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8505 -1.6622 1.0143 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1425 0.4021 0.3435 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1317 0.3926 -0.3508 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7612 0.6035 -0.4552 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7061 0.0623 -0.4656 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5241 0.2515 0.8515 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5861 0.6853 0.6530 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8314 2.1208 -0.7066 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7681 -1.4739 -0.3823 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0282 0.2881 0.7148 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0707 0.6036 0.3858 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7033 -0.8617 0.3392 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7795 -0.5016 0.8275 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7031 1.4712 0.9675 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6946 1.6356 -0.2958 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0921 -0.8275 0.2126 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1505 -0.5768 0.5811 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0919 1.5052 0.8412 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0655 1.5603 -0.5425 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7863 0.3560 0.4637 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7934 0.4542 -0.1040 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9571 -2.1646 -1.5536 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9531 -2.7671 0.1184 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2754 0.1246 -1.3003 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1324 0.3378 -1.4403 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2574 -0.7496 1.2053 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2137 0.9250 1.6617 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3610 0.2102 1.6175 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3437 1.7425 0.8012 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4136 2.7081 0.1149 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8629 2.4525 -0.8534 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4366 -1.8613 0.5843 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7846 -1.8407 -0.5496 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1642 -1.7843 0.1410 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2847 -1.3033 1.3691 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1743 2.3703 1.2698 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1354 2.4994 -0.6437 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5335 1.9457 -2.6270 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2872 -1.7229 -2.2569 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6269 2.4299 1.0396 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5535 2.3702 -1.0781 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4630 -0.4872 0.1146 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4016 1.1918 -0.8350 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5166 -1.3339 -1.9953 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9946 -2.2805 -2.0620 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5345 -3.0838 -1.6845 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4603 -2.4693 -0.8047 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5427 -3.5491 0.6047 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9606 -3.1682 -0.1106 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 41 1 0 0 0 0
2 12 1 0 0 0 0
2 42 1 0 0 0 0
3 19 1 0 0 0 0
3 25 1 0 0 0 0
4 20 1 0 0 0 0
4 26 1 0 0 0 0
5 23 1 0 0 0 0
5 45 1 0 0 0 0
6 24 1 0 0 0 0
6 46 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 11 1 0 0 0 0
7 27 1 0 0 0 0
8 10 1 0 0 0 0
8 12 1 0 0 0 0
8 28 1 0 0 0 0
9 13 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 14 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 15 2 0 0 0 0
13 17 1 0 0 0 0
14 16 2 0 0 0 0
14 18 1 0 0 0 0
15 19 1 0 0 0 0
15 37 1 0 0 0 0
16 20 1 0 0 0 0
16 38 1 0 0 0 0
17 21 2 0 0 0 0
17 39 1 0 0 0 0
18 22 2 0 0 0 0
18 40 1 0 0 0 0
19 23 2 0 0 0 0
20 24 2 0 0 0 0
21 23 1 0 0 0 0
21 43 1 0 0 0 0
22 24 1 0 0 0 0
22 44 1 0 0 0 0
25 47 1 0 0 0 0
25 48 1 0 0 0 0
25 49 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
(2S,3S)-2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]butane-1,4-diol
4.2 InChl
InChI=1S/C20H26O6/c1-25-19-9-13(3-5-17(19)23)7-15(11-21)16(12-22)8-14-4-6-18(24)20(10-14)26-2/h3-6,9-10,15-16,21-24H,7-8,11-12H2,1-2H3/t15-,16-/m1/s1
4.3 InChlKey
PUETUDUXMCLALY-HZPDHXFCSA-N
4.4 Canonical SMILES
COC1=C(C=CC(=C1)CC(CO)C(CC2=CC(=C(C=C2)O)OC)CO)O
4.5 lsomeric SMILES
COC1=C(C=CC(=C1)C[C@H](CO)[C@H](CC2=CC(=C(C=C2)O)OC)CO)O
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
