3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 56 0 1 0 0 0 0 0999 V2000
0.2606 1.2503 -0.5288 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1435 -3.0963 1.3038 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5507 1.4564 1.7584 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7716 -0.4932 -2.5464 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5286 0.5068 -0.6521 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9864 1.8716 -0.8990 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4387 -0.4829 -0.6338 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3340 -0.9920 0.2782 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0939 -0.6672 -0.1532 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9635 0.4012 0.4026 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8474 0.5193 -1.0750 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0376 -0.2882 0.9891 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4808 -1.8443 1.5301 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4464 0.4295 0.1210 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4761 -0.3370 0.5559 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9373 -0.0494 -1.0949 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3299 0.9348 1.0762 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0707 0.8003 0.0243 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1938 -1.5183 0.6927 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7001 0.9613 0.8164 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3075 -0.0231 -1.3549 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1890 0.4822 -0.3991 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4058 0.7554 -0.3773 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5287 -1.5633 0.2911 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1348 -0.4265 -0.2439 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0722 0.5317 2.7108 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1111 -1.8770 -2.6091 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6260 2.7582 0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7798 -1.5503 -0.5565 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5203 -1.5059 -0.7179 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7638 0.8164 1.3987 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6882 1.1970 -1.2193 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5394 0.1684 -2.0672 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8019 0.7036 1.3963 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9424 -0.9778 1.8341 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0513 -1.3815 2.4225 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5385 -2.0301 1.7466 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2617 -0.4304 -1.8566 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9571 1.3102 2.0260 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3003 -3.5173 0.5479 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5188 1.7319 -0.0632 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7311 -2.4106 1.1053 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0847 -2.4907 0.3997 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9791 0.9270 0.1005 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7636 1.0685 3.3661 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2637 0.1159 3.3204 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6182 -0.2751 2.2116 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9063 -2.1120 -1.8947 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2312 -2.4967 -2.4092 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4713 -2.0961 -3.6179 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7808 -1.3780 -0.4666 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4392 2.2484 0.5434 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9020 3.1534 0.7366 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0461 3.5929 -0.5507 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 11 1 0 0 0 0
2 13 1 0 0 0 0
2 40 1 0 0 0 0
3 20 1 0 0 0 0
3 26 1 0 0 0 0
4 21 1 0 0 0 0
4 27 1 0 0 0 0
5 22 1 0 0 0 0
5 44 1 0 0 0 0
6 23 1 0 0 0 0
6 28 1 0 0 0 0
7 25 1 0 0 0 0
7 51 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 13 1 0 0 0 0
8 29 1 0 0 0 0
9 11 1 0 0 0 0
9 12 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
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 15 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 16 2 0 0 0 0
14 17 1 0 0 0 0
15 18 2 0 0 0 0
15 19 1 0 0 0 0
16 21 1 0 0 0 0
16 38 1 0 0 0 0
17 20 2 0 0 0 0
17 39 1 0 0 0 0
18 23 1 0 0 0 0
18 41 1 0 0 0 0
19 24 2 0 0 0 0
19 42 1 0 0 0 0
20 22 1 0 0 0 0
21 22 2 0 0 0 0
23 25 2 0 0 0 0
24 25 1 0 0 0 0
24 43 1 0 0 0 0
26 45 1 0 0 0 0
26 46 1 0 0 0 0
26 47 1 0 0 0 0
27 48 1 0 0 0 0
27 49 1 0 0 0 0
27 50 1 0 0 0 0
28 52 1 0 0 0 0
28 53 1 0 0 0 0
28 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[(2S,3R,4R)-4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-(hydroxymethyl)oxolan-2-yl]-2,6-dimethoxyphenol
4.2 InChl
InChI=1S/C21H26O7/c1-25-17-7-12(4-5-16(17)23)6-14-11-28-21(15(14)10-22)13-8-18(26-2)20(24)19(9-13)27-3/h4-5,7-9,14-15,21-24H,6,10-11H2,1-3H3/t14-,15-,21+/m0/s1
4.3 InChlKey
CRMXIJILTLLGMR-VFCRVFHLSA-N
4.4 Canonical SMILES
COC1=CC(=CC(=C1O)OC)C2C(C(CO2)CC3=CC(=C(C=C3)O)OC)CO
4.5 lsomeric SMILES
COC1=CC(=CC(=C1O)OC)[C@@H]2[C@H]([C@H](CO2)CC3=CC(=C(C=C3)O)OC)CO
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
