3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
67 70 0 1 0 0 0 0 0999 V2000
1.8151 0.9759 2.2016 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0532 -1.5347 1.0569 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8121 3.7696 -0.3873 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9287 -1.2394 0.9156 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8676 5.5793 -1.2058 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3759 -2.2384 -1.1200 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4809 -0.5762 -1.7267 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.6920 -1.2153 0.1747 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9383 -0.3661 0.4126 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4639 -0.3388 0.3529 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6339 0.7756 1.3995 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8364 0.0700 1.7657 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1603 -1.6060 -0.1115 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3492 -1.6858 0.9191 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2288 2.0595 0.7037 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5758 -1.3335 -0.5375 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1194 2.3324 0.4728 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2046 2.9679 0.2931 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6119 -1.4122 0.3931 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8531 -1.0009 -1.8635 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4921 3.5137 -0.1685 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8320 4.1491 -0.3482 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5164 4.4221 -0.5789 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9252 -1.1584 -0.0023 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8001 -1.8470 -0.0442 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1664 -0.7470 -2.2589 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2024 -0.8259 -1.3282 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2260 -1.6273 0.2886 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7456 2.7899 0.0631 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1649 -1.8653 -0.6382 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5607 -1.5850 2.2493 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6130 -1.6949 -0.4253 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0748 -0.8872 0.6139 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5219 -2.3413 -1.2630 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4456 -0.7259 0.8155 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8926 -2.1801 -1.0614 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3544 -1.3725 -0.0221 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5076 -0.1638 -0.5763 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7353 0.4868 -0.3208 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1599 0.5155 2.1092 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8034 0.5785 1.8184 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8518 -0.7778 2.4591 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6212 -2.0327 -0.9676 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1454 -2.3832 0.6632 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5956 -2.5255 0.2592 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7449 -1.9399 1.9086 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8320 1.5877 0.8111 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2615 2.7805 0.4582 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3370 -1.6778 1.4082 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0545 -0.9338 -2.5976 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6023 4.8479 -0.6633 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3682 -0.4884 -3.2949 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4506 -1.2939 1.2950 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0623 6.0827 -1.4160 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4809 -0.3631 -2.6758 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6147 1.8366 -0.4603 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7181 2.6751 1.1521 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7456 3.1562 -0.1918 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8808 -2.2227 -1.6254 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9078 -0.8281 2.6975 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1312 -2.5913 2.3019 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4807 -1.6017 2.8430 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4048 -0.3480 1.2770 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1798 -2.9757 -2.0772 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7999 -0.0917 1.6236 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5905 -2.6893 -1.7207 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1719 -1.7328 -0.4946 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 12 1 0 0 0 0
2 14 1 0 0 0 0
2 25 1 0 0 0 0
3 21 1 0 0 0 0
3 29 1 0 0 0 0
4 24 1 0 0 0 0
4 31 1 0 0 0 0
5 23 1 0 0 0 0
5 54 1 0 0 0 0
6 25 2 0 0 0 0
7 27 1 0 0 0 0
7 55 1 0 0 0 0
8 37 1 0 0 0 0
8 67 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 14 1 0 0 0 0
9 38 1 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
10 39 1 0 0 0 0
11 15 1 0 0 0 0
11 40 1 0 0 0 0
12 41 1 0 0 0 0
12 42 1 0 0 0 0
13 16 1 0 0 0 0
13 43 1 0 0 0 0
13 44 1 0 0 0 0
14 45 1 0 0 0 0
14 46 1 0 0 0 0
15 17 2 0 0 0 0
15 18 1 0 0 0 0
16 19 2 0 0 0 0
16 20 1 0 0 0 0
17 21 1 0 0 0 0
17 47 1 0 0 0 0
18 22 2 0 0 0 0
18 48 1 0 0 0 0
19 24 1 0 0 0 0
19 49 1 0 0 0 0
20 26 2 0 0 0 0
20 50 1 0 0 0 0
21 23 2 0 0 0 0
22 23 1 0 0 0 0
22 51 1 0 0 0 0
24 27 2 0 0 0 0
25 28 1 0 0 0 0
26 27 1 0 0 0 0
26 52 1 0 0 0 0
28 30 2 0 0 0 0
28 53 1 0 0 0 0
29 56 1 0 0 0 0
29 57 1 0 0 0 0
29 58 1 0 0 0 0
30 32 1 0 0 0 0
30 59 1 0 0 0 0
31 60 1 0 0 0 0
31 61 1 0 0 0 0
31 62 1 0 0 0 0
32 33 2 0 0 0 0
32 34 1 0 0 0 0
33 35 1 0 0 0 0
33 63 1 0 0 0 0
34 36 2 0 0 0 0
34 64 1 0 0 0 0
35 37 2 0 0 0 0
35 65 1 0 0 0 0
36 37 1 0 0 0 0
36 66 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2R,3S,4S)-2-(4-hydroxy-3-methoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
4.2 InChl
InChI=1S/C29H30O8/c1-34-26-14-19(5-10-24(26)31)13-21-16-37-29(20-7-11-25(32)27(15-20)35-2)23(21)17-36-28(33)12-6-18-3-8-22(30)9-4-18/h3-12,14-15,21,23,29-32H,13,16-17H2,1-2H3/b12-6+/t21-,23-,29+/m1/s1
4.3 InChlKey
ZNVUQZAVBXKEGF-CVKHLOFQSA-N
4.4 Canonical SMILES
COC1=C(C=CC(=C1)CC2COC(C2COC(=O)C=CC3=CC=C(C=C3)O)C4=CC(=C(C=C4)O)OC)O
4.5 lsomeric SMILES
COC1=C(C=CC(=C1)C[C@@H]2CO[C@H]([C@@H]2COC(=O)/C=C/C3=CC=C(C=C3)O)C4=CC(=C(C=C4)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
