3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
69 73 0 1 0 0 0 0 0999 V2000
-1.7033 3.3123 -0.1256 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9992 -0.1246 -1.5905 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1354 1.0457 1.0919 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1378 -0.6012 -0.5609 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2218 3.0129 -0.6510 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3478 -0.2187 2.3236 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9736 -1.7253 0.3827 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3030 -3.4883 -1.1849 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8529 -3.0935 1.2318 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.4519 -2.1874 0.8441 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5012 -2.0056 -2.2800 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2750 1.0616 0.3306 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5050 1.7457 -0.2054 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3982 2.2263 0.7690 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0748 0.7601 -1.2188 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9225 3.0138 -0.8231 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8134 0.2590 -0.8787 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0762 1.9135 0.8519 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2423 -0.0302 -0.6672 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9831 2.6111 0.0542 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5318 0.9275 1.7271 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0138 -1.2132 0.0357 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5465 0.4251 -0.8609 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3458 2.3228 0.1316 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8944 0.6391 1.8044 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0341 -0.4003 0.9429 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5182 -0.2930 0.7781 C 0 0 1 0 0 0 0 0 0 0 0 0
6.5490 -1.7634 0.4805 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8014 1.3369 1.0068 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9900 -2.1284 -0.8948 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4717 -1.9401 -0.9312 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.0894 -1.9409 0.5450 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6220 -0.3027 -0.3519 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3936 -1.4856 0.3512 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9048 -2.1865 -2.3256 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6738 4.0041 -1.5180 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4910 -3.4884 1.3852 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5078 0.3813 1.1578 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2063 2.0220 0.5909 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7213 2.5699 1.7610 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4008 1.2674 -2.1349 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6784 2.8990 -1.8847 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6069 3.8621 -0.7262 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1868 0.8388 -1.5651 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2606 -0.6404 -0.5915 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5911 3.3668 -0.6149 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1636 0.3823 2.3596 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9853 -1.5249 0.1715 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7368 1.3466 -1.4046 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2300 -0.1183 2.5070 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5370 0.4060 0.3958 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3144 -2.5412 1.2167 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0250 -0.9847 1.4736 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4704 -1.5110 -1.6637 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9724 -2.6287 -0.2358 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6329 0.0637 -0.5096 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1157 -3.2029 -2.6714 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3109 -1.4673 -3.0447 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9102 -0.9257 2.8279 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2147 -1.0301 -0.2530 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8699 -4.0456 -0.5159 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2748 -1.7227 0.6141 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5112 4.4511 -2.0640 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0080 3.5625 -2.2674 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1952 4.8134 -0.9560 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1621 -2.1619 -3.1779 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4900 -4.4252 1.9522 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9231 -2.7609 1.9754 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0206 -3.7028 0.4194 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 16 1 0 0 0 0
2 15 1 0 0 0 0
2 17 1 0 0 0 0
3 27 1 0 0 0 0
3 29 1 0 0 0 0
4 27 1 0 0 0 0
4 31 1 0 0 0 0
5 24 1 0 0 0 0
5 36 1 0 0 0 0
6 26 1 0 0 0 0
6 59 1 0 0 0 0
7 28 1 0 0 0 0
7 60 1 0 0 0 0
8 30 1 0 0 0 0
8 61 1 0 0 0 0
9 32 1 0 0 0 0
9 37 1 0 0 0 0
10 34 1 0 0 0 0
10 62 1 0 0 0 0
11 35 1 0 0 0 0
11 66 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 17 1 0 0 0 0
12 38 1 0 0 0 0
13 15 1 0 0 0 0
13 16 1 0 0 0 0
13 39 1 0 0 0 0
14 18 1 0 0 0 0
14 40 1 0 0 0 0
15 19 1 0 0 0 0
15 41 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
17 44 1 0 0 0 0
17 45 1 0 0 0 0
18 20 2 0 0 0 0
18 21 1 0 0 0 0
19 22 2 0 0 0 0
19 23 1 0 0 0 0
20 24 1 0 0 0 0
20 46 1 0 0 0 0
21 25 2 0 0 0 0
21 47 1 0 0 0 0
22 32 1 0 0 0 0
22 48 1 0 0 0 0
23 33 2 0 0 0 0
23 49 1 0 0 0 0
24 29 2 0 0 0 0
25 29 1 0 0 0 0
25 50 1 0 0 0 0
26 27 1 0 0 0 0
26 28 1 0 0 0 0
26 51 1 0 0 0 0
27 53 1 0 0 0 0
28 30 1 0 0 0 0
28 52 1 0 0 0 0
30 31 1 0 0 0 0
30 54 1 0 0 0 0
31 35 1 0 0 0 0
31 55 1 0 0 0 0
32 34 2 0 0 0 0
33 34 1 0 0 0 0
33 56 1 0 0 0 0
35 57 1 0 0 0 0
35 58 1 0 0 0 0
36 63 1 0 0 0 0
36 64 1 0 0 0 0
36 65 1 0 0 0 0
37 67 1 0 0 0 0
37 68 1 0 0 0 0
37 69 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,3S,4R,5R,6S)-2-[4-[(3R,3aS,6S,6aS)-3-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
4.2 InChl
InChI=1S/C26H32O11/c1-32-18-7-12(3-5-16(18)28)24-14-10-35-25(15(14)11-34-24)13-4-6-17(19(8-13)33-2)36-26-23(31)22(30)21(29)20(9-27)37-26/h3-8,14-15,20-31H,9-11H2,1-2H3/t14-,15-,20+,21+,22-,23+,24+,25-,26+/m1/s1
4.3 InChlKey
QLJNETOQFQXTLI-UFJPXDLYSA-N
4.4 Canonical SMILES
COC1=C(C=CC(=C1)C2C3COC(C3CO2)C4=CC(=C(C=C4)OC5C(C(C(C(O5)CO)O)O)O)OC)O
4.5 lsomeric SMILES
COC1=C(C=CC(=C1)[C@H]2[C@@H]3CO[C@@H]([C@@H]3CO2)C4=CC(=C(C=C4)O[C@@H]5[C@H]([C@@H]([C@H]([C@@H](O5)CO)O)O)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
