3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 57 0 1 0 0 0 0 0999 V2000
-1.1477 0.4673 2.1335 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8322 2.8453 -0.5981 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3562 -4.2900 0.5697 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0923 -0.8473 -1.8236 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8470 -4.5441 -0.6377 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6666 5.1496 -0.5820 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5206 -0.4031 0.5194 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1069 1.2454 -0.1392 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3133 0.9723 0.3511 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9597 0.5624 0.9457 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1489 1.0122 1.8588 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4094 1.8906 -0.1603 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4638 2.7307 -0.2472 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4609 -0.8040 0.5234 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7705 1.2779 0.0176 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6734 -1.9360 0.7402 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7116 -0.9336 -0.0831 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3060 0.4915 -0.9944 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4765 1.5056 1.1919 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1351 -3.1939 0.3519 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1731 -2.1912 -0.4717 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3849 -3.3214 -0.2541 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5693 -0.0768 -0.8294 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3113 4.1210 -0.7349 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7396 0.9371 1.3570 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2860 0.1460 0.3463 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7630 4.0876 -1.1058 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4483 -4.6565 -0.4675 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8096 -2.2445 -1.7773 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2789 0.7940 -1.1250 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5484 -0.0626 0.0636 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8308 1.1631 1.2324 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1768 2.0315 2.2590 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8998 0.4136 2.3824 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3743 2.8729 0.3280 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2593 2.0882 -1.2300 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8571 3.2084 -1.0248 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2885 3.2466 0.7043 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6964 -1.8588 1.2096 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3337 -0.0601 -0.2601 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7499 0.3140 -1.9113 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0622 2.1219 1.9847 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1485 -2.2761 -0.9433 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2872 1.1192 2.2777 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3334 3.5817 -0.3228 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8883 3.5775 -2.0641 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1365 5.1110 -1.2033 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7268 -4.4386 -1.0388 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8639 -0.1422 1.3912 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2747 -3.8539 -0.6451 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0936 -5.5509 -0.1484 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9896 -4.8858 -1.3908 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2983 -2.7215 -2.6312 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2027 -2.6873 -0.8567 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7314 -2.4200 -1.8480 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 24 1 0 0 0 0
3 20 1 0 0 0 0
3 28 1 0 0 0 0
4 23 1 0 0 0 0
4 29 1 0 0 0 0
5 22 1 0 0 0 0
5 48 1 0 0 0 0
6 24 2 0 0 0 0
7 26 1 0 0 0 0
7 49 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 30 1 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
9 31 1 0 0 0 0
10 14 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 15 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 37 1 0 0 0 0
13 38 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 20 1 0 0 0 0
16 39 1 0 0 0 0
17 21 2 0 0 0 0
17 40 1 0 0 0 0
18 23 1 0 0 0 0
18 41 1 0 0 0 0
19 25 2 0 0 0 0
19 42 1 0 0 0 0
20 22 2 0 0 0 0
21 22 1 0 0 0 0
21 43 1 0 0 0 0
23 26 2 0 0 0 0
24 27 1 0 0 0 0
25 26 1 0 0 0 0
25 44 1 0 0 0 0
27 45 1 0 0 0 0
27 46 1 0 0 0 0
27 47 1 0 0 0 0
28 50 1 0 0 0 0
28 51 1 0 0 0 0
28 52 1 0 0 0 0
29 53 1 0 0 0 0
29 54 1 0 0 0 0
29 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2S,3R,4R)-2-(4-hydroxy-3-methoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-yl]methyl acetate
4.2 InChl
InChI=1S/C22H26O7/c1-13(23)28-12-17-16(8-14-4-6-18(24)20(9-14)26-2)11-29-22(17)15-5-7-19(25)21(10-15)27-3/h4-7,9-10,16-17,22,24-25H,8,11-12H2,1-3H3/t16-,17-,22+/m0/s1
4.3 InChlKey
LVYMIYJFCKIBMR-PNLZDCPESA-N
4.4 Canonical SMILES
CC(=O)OCC1C(COC1C2=CC(=C(C=C2)O)OC)CC3=CC(=C(C=C3)O)OC
4.5 lsomeric SMILES
CC(=O)OC[C@H]1[C@H](CO[C@@H]1C2=CC(=C(C=C2)O)OC)CC3=CC(=C(C=C3)O)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
