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
1.8051 2.5138 -0.4029 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5850 -0.0832 1.7671 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4098 1.5144 0.1625 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6077 -0.7588 -0.3248 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8775 2.0245 -2.0999 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9896 1.4673 1.3247 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.6848 -0.6393 0.1545 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3074 -3.1804 0.1854 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6147 -2.6739 0.3120 O 0 0 0 0 0 0 0 0 0 0 0 0
9.4462 -0.7502 -0.5076 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1571 -3.0733 -0.6330 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8690 0.1881 0.1596 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1665 0.5800 -0.4944 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2418 1.5452 0.5055 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1152 0.7326 0.7022 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8214 1.8777 -1.1900 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3189 -0.6182 1.3573 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2653 1.5381 0.4106 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5357 0.3338 0.3808 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8884 1.7872 -0.8123 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0342 1.2821 1.5458 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9307 -1.0002 0.4943 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4567 1.2986 -0.0309 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2806 1.7801 -0.9000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4264 1.2753 1.4581 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5664 0.5014 0.3628 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.0600 0.2956 0.5214 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.3321 -0.8034 0.5832 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0438 1.5242 0.2356 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7168 -1.9487 -0.2211 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.2039 -2.0159 -0.0003 C 0 0 1 0 0 0 0 0 0 0 0 0
7.2429 -1.3685 0.1969 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7689 0.9303 -0.3280 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1619 -0.4031 -0.2141 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5511 -3.0758 -0.8821 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1386 0.8984 -2.9353 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4611 -3.4958 -0.8435 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2239 -0.3961 -0.5064 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5259 -0.1780 -1.1996 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5317 1.8795 1.5100 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1148 1.7597 1.0892 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3953 1.6868 -2.1810 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6737 2.5531 -1.3049 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6174 -0.5854 2.1955 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4807 -1.6662 1.0825 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3041 1.9790 -1.7086 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5606 1.0894 2.5047 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2250 -1.7665 0.8047 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1625 2.3406 -0.1251 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0071 1.0929 2.3576 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7978 0.9156 -0.6258 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3738 -1.0636 1.6480 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8319 0.0567 1.5684 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9395 -1.8094 -1.2868 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9704 -2.2547 1.0463 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4745 1.6925 -0.6477 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9378 -4.0760 -0.6675 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7003 -2.8598 -1.9452 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7987 1.1144 2.2105 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0582 0.1075 0.6533 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2679 -3.0991 0.0563 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9364 0.0464 -0.7746 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0899 0.4402 -2.6524 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3337 0.1578 -2.8809 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2183 1.2506 -3.9675 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8259 -2.1786 -0.8227 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0649 -3.1130 -1.6722 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4083 -3.5491 -1.1386 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8063 -4.5033 -0.5956 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
(2S,3R,4S,5S,6R)-2-[4-[(3R,3aS,6R,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-JKUDBEEXSA-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
