3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 52 0 1 0 0 0 0 0999 V2000
-1.0082 -1.2136 1.7654 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0100 -4.1177 -0.7652 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1407 3.0893 0.3370 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3622 0.5669 1.3504 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6760 2.3767 -0.5540 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5490 2.3967 -0.7343 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9566 -1.9793 -0.5110 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3092 -1.1870 -0.1918 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8643 -1.6311 0.6829 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3547 -1.2450 1.3235 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5973 -1.6472 -0.8518 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7479 -3.4935 -0.6038 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8809 -0.5569 0.3525 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6491 -0.5738 -0.8177 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5447 0.7892 0.4959 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1528 -0.9142 -0.0948 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5312 -0.4959 0.2601 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7433 0.3441 -1.8637 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4802 1.7781 0.1917 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0885 0.0747 -0.3988 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7522 1.4208 -0.2557 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5074 0.4999 0.2919 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7195 1.3400 -1.8319 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6017 1.4179 -0.7542 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8208 3.3697 0.7993 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1992 -0.4088 2.3779 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4013 -1.6506 -1.4594 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1087 -0.1466 -0.4853 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4114 -2.5022 1.0614 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8867 -0.3968 1.7639 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8074 -2.1702 1.6962 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4044 -1.9046 -1.9016 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9832 -2.5649 -0.3900 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2776 -3.8955 0.2994 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1272 -3.7513 -1.4672 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5459 1.0226 0.8439 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4257 -1.9595 -0.2127 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8509 -5.0751 -0.8239 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4126 -1.2377 1.0427 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0605 0.2956 -2.7078 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0757 -0.2178 -0.7465 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7808 2.0493 -2.6530 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4966 1.9440 -0.8464 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4630 2.9371 -1.5383 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6568 2.9854 1.8119 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0615 3.0207 0.0910 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7244 4.4591 0.8550 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2254 -0.3172 2.8712 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3854 -1.4221 2.0059 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9603 -0.2055 3.1385 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 10 1 0 0 0 0
2 12 1 0 0 0 0
2 38 1 0 0 0 0
3 19 1 0 0 0 0
3 25 1 0 0 0 0
4 22 1 0 0 0 0
4 26 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 27 1 0 0 0 0
8 10 1 0 0 0 0
8 11 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
10 30 1 0 0 0 0
10 31 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 34 1 0 0 0 0
12 35 1 0 0 0 0
13 15 2 0 0 0 0
13 16 1 0 0 0 0
14 17 2 0 0 0 0
14 18 1 0 0 0 0
15 19 1 0 0 0 0
15 36 1 0 0 0 0
16 20 2 0 0 0 0
16 37 1 0 0 0 0
17 22 1 0 0 0 0
17 39 1 0 0 0 0
18 23 2 0 0 0 0
18 40 1 0 0 0 0
19 21 2 0 0 0 0
20 21 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
26 48 1 0 0 0 0
26 49 1 0 0 0 0
26 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[[(3S,4S,5R)-5-(4-hydroxy-3-methoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl]methyl]-2-methoxyphenol
4.2 InChl
InChI=1S/C20H24O6/c1-24-18-8-12(3-5-16(18)22)7-14-11-26-20(15(14)10-21)13-4-6-17(23)19(9-13)25-2/h3-6,8-9,14-15,20-23H,7,10-11H2,1-2H3/t14-,15-,20+/m1/s1
4.3 InChlKey
MHXCIKYXNYCMHY-SXGZJXTBSA-N
4.4 Canonical SMILES
COC1=C(C=CC(=C1)CC2COC(C2CO)C3=CC(=C(C=C3)O)OC)O
4.5 lsomeric SMILES
COC1=C(C=CC(=C1)C[C@@H]2CO[C@H]([C@@H]2CO)C3=CC(=C(C=C3)O)OC)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
