3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
71 74 0 1 0 0 0 0 0999 V2000
2.7676 2.2738 0.0139 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4235 -0.8612 0.0285 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9849 2.7083 -1.5568 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7208 0.2269 -0.0683 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1212 4.4559 0.6003 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8606 -2.7708 -1.1963 O 0 0 0 0 0 0 0 0 0 0 0 0
9.1037 -2.3733 0.8359 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2991 0.4489 0.9252 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.0468 -1.7051 0.7401 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6901 0.1847 0.4126 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1946 0.0111 0.6058 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6102 1.5018 -0.3695 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6190 1.4559 0.8304 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9280 -0.5970 -0.5905 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9604 -0.9704 -0.2571 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3475 2.2888 -0.1141 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3049 -1.0664 -0.2131 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7509 2.1389 -0.9607 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2789 3.1650 0.9690 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3909 -0.1972 -0.3165 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4968 -2.3711 0.2416 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9181 2.8653 -0.7241 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8882 3.8915 1.2054 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9866 3.7416 0.3589 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6688 -0.6324 0.0349 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2235 -1.8319 -0.5057 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7748 -2.8064 0.5926 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8607 -1.9371 0.4894 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6202 -1.5519 -0.1023 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8320 1.7930 -2.6400 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6014 -2.3711 -0.5060 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4387 1.5426 -0.5414 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0274 -2.1936 -0.1792 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4999 -0.9446 0.2236 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9045 -3.2743 -0.2722 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8494 -0.7760 0.5332 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2540 -3.1057 0.0377 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7266 -1.8566 0.4403 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3378 1.5002 0.9943 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2495 0.3396 1.4094 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3924 -0.5903 1.5018 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7197 1.3290 -1.4477 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4347 1.7449 1.8721 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6602 1.6904 0.6113 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3873 -1.4644 -0.9863 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9898 0.1099 -1.4281 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3214 -1.9207 0.1545 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1157 -0.9682 -1.3423 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6389 1.4450 -1.7869 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1172 3.2907 1.6486 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1918 0.7961 -0.7018 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6586 -3.0573 0.3293 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9292 4.5688 2.0543 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9100 -3.8252 0.9459 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7822 -0.6851 0.5276 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9862 5.0073 1.3901 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0446 -3.2996 1.1266 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7754 1.7924 -3.1959 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6733 0.7693 -2.2855 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0528 2.1191 -3.3374 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3715 -3.2412 -1.1167 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3869 2.0902 -0.5535 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7700 2.0822 0.1381 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0671 1.5300 -1.5717 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8038 -0.1164 0.2589 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5535 -4.2552 -0.5832 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9264 -3.9561 -0.0387 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4990 -2.5577 0.6191 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9186 1.7312 0.0088 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5637 1.2940 1.7415 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8677 2.3981 1.3292 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 13 1 0 0 0 0
2 15 1 0 0 0 0
2 26 1 0 0 0 0
3 22 1 0 0 0 0
3 30 1 0 0 0 0
4 25 1 0 0 0 0
4 32 1 0 0 0 0
5 24 1 0 0 0 0
5 56 1 0 0 0 0
6 26 2 0 0 0 0
7 28 1 0 0 0 0
7 57 1 0 0 0 0
8 36 1 0 0 0 0
8 39 1 0 0 0 0
9 38 1 0 0 0 0
9 68 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 15 1 0 0 0 0
10 40 1 0 0 0 0
11 13 1 0 0 0 0
11 14 1 0 0 0 0
11 41 1 0 0 0 0
12 16 1 0 0 0 0
12 42 1 0 0 0 0
13 43 1 0 0 0 0
13 44 1 0 0 0 0
14 17 1 0 0 0 0
14 45 1 0 0 0 0
14 46 1 0 0 0 0
15 47 1 0 0 0 0
15 48 1 0 0 0 0
16 18 2 0 0 0 0
16 19 1 0 0 0 0
17 20 2 0 0 0 0
17 21 1 0 0 0 0
18 22 1 0 0 0 0
18 49 1 0 0 0 0
19 23 2 0 0 0 0
19 50 1 0 0 0 0
20 25 1 0 0 0 0
20 51 1 0 0 0 0
21 27 2 0 0 0 0
21 52 1 0 0 0 0
22 24 2 0 0 0 0
23 24 1 0 0 0 0
23 53 1 0 0 0 0
25 28 2 0 0 0 0
26 29 1 0 0 0 0
27 28 1 0 0 0 0
27 54 1 0 0 0 0
29 31 2 0 0 0 0
29 55 1 0 0 0 0
30 58 1 0 0 0 0
30 59 1 0 0 0 0
30 60 1 0 0 0 0
31 33 1 0 0 0 0
31 61 1 0 0 0 0
32 62 1 0 0 0 0
32 63 1 0 0 0 0
32 64 1 0 0 0 0
33 34 2 0 0 0 0
33 35 1 0 0 0 0
34 36 1 0 0 0 0
34 65 1 0 0 0 0
35 37 2 0 0 0 0
35 66 1 0 0 0 0
36 38 2 0 0 0 0
37 38 1 0 0 0 0
37 67 1 0 0 0 0
39 69 1 0 0 0 0
39 70 1 0 0 0 0
39 71 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 (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
4.2 InChl
InChI=1S/C30H32O9/c1-35-26-13-18(4-8-23(26)31)6-11-29(34)38-17-22-21(12-19-5-9-24(32)27(14-19)36-2)16-39-30(22)20-7-10-25(33)28(15-20)37-3/h4-11,13-15,21-22,30-33H,12,16-17H2,1-3H3/b11-6+/t21-,22-,30+/m0/s1
4.3 InChlKey
NNFCVTSCCNBWCZ-QPDANWEPSA-N
4.4 Canonical SMILES
COC1=C(C=CC(=C1)CC2COC(C2COC(=O)C=CC3=CC(=C(C=C3)O)OC)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)OC)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
