3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 55 0 1 0 0 0 0 0999 V2000
1.3028 1.0332 0.9920 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1014 -2.8749 -1.3950 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7849 1.8265 -1.0661 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7694 -1.0242 -1.1473 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3753 -0.2614 -0.1526 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5320 1.3184 0.1389 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9717 -0.9147 -0.3424 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3520 -0.1629 -0.2260 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7931 -0.3109 0.8037 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1435 1.2221 0.1670 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3147 -0.7199 0.8237 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8882 -2.4334 -0.3021 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2807 -0.2948 0.5473 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7052 -0.1796 0.6394 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8591 0.7682 -0.1489 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0812 -1.3429 1.0052 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6016 -0.8581 -0.1762 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0768 0.9922 1.2862 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2336 0.7828 -0.3863 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4555 -1.3282 0.7678 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0317 -0.2654 0.0721 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8919 -0.3564 -0.3478 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3668 1.4938 1.1147 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2745 0.8196 0.2978 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8999 2.8572 -1.5004 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5824 -2.0192 -0.5283 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7355 2.2330 -0.9364 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4155 -0.6224 -1.3064 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8538 -0.1256 -1.2011 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5928 -0.8336 1.7478 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4717 1.7720 -0.7233 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5710 1.8554 0.6919 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3920 -1.8100 0.7597 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9644 -0.5136 1.8435 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8825 -2.8794 -0.4083 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4652 -2.8198 0.6289 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1977 1.5524 -0.4985 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6444 -2.1767 1.5485 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5314 -2.5710 -2.2125 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3064 -1.7729 -0.6839 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3915 1.5173 1.9446 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0656 -2.1511 1.1305 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6601 2.4071 1.6253 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7637 -1.0642 0.2358 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4257 3.3663 -0.6544 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5081 3.6055 -2.0194 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1700 2.4836 -2.2268 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2317 -2.4551 -1.2925 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9598 -2.8130 -0.1035 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2090 -1.5749 0.2513 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5088 1.7569 -1.8956 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1151 3.1250 -0.8034 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7865 2.5344 -0.9356 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 39 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 44 1 0 0 0 0
6 24 1 0 0 0 0
6 27 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 28 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
8 29 1 0 0 0 0
9 13 1 0 0 0 0
9 30 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 14 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 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 37 1 0 0 0 0
16 20 2 0 0 0 0
16 38 1 0 0 0 0
17 22 1 0 0 0 0
17 40 1 0 0 0 0
18 23 2 0 0 0 0
18 41 1 0 0 0 0
19 21 2 0 0 0 0
20 21 1 0 0 0 0
20 42 1 0 0 0 0
22 24 2 0 0 0 0
23 24 1 0 0 0 0
23 43 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
27 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-[(2S,3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-3-(hydroxymethyl)oxolan-2-yl]-2-methoxyphenol
4.2 InChl
InChI=1S/C21H26O6/c1-24-18-7-4-13(9-20(18)26-3)8-15-12-27-21(16(15)11-22)14-5-6-17(23)19(10-14)25-2/h4-7,9-10,15-16,21-23H,8,11-12H2,1-3H3/t15-,16-,21+/m0/s1
4.3 InChlKey
SFMHPISSGZFAHZ-CKJXQJPGSA-N
4.4 Canonical SMILES
COC1=C(C=C(C=C1)CC2COC(C2CO)C3=CC(=C(C=C3)O)OC)OC
4.5 lsomeric SMILES
COC1=C(C=C(C=C1)C[C@H]2CO[C@@H]([C@H]2CO)C3=CC(=C(C=C3)O)OC)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
