3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
74 78 0 1 0 0 0 0 0999 V2000
-0.7727 0.3869 -0.6721 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0329 -2.7116 -1.1730 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3267 -1.3790 1.6061 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2592 2.2184 0.6791 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5012 1.6655 -2.8517 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4424 4.5998 -2.5926 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4147 5.4060 0.0076 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4678 -0.5596 -2.1780 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3422 -0.9447 2.5942 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3059 2.9476 3.2684 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0247 0.1283 0.7851 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7416 -0.3707 0.2740 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2601 -2.0210 -0.4722 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2881 -0.7661 -0.0089 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8835 -1.3657 -0.7447 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3011 -1.9227 0.0056 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6627 -2.0609 0.3787 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3043 -0.4096 1.3361 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2264 -2.3108 -1.7324 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1075 1.4962 -0.4943 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7524 -1.5090 0.0771 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1556 -2.0469 0.1532 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0047 2.3890 -1.7300 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7943 3.6809 -1.5572 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6013 3.3311 0.9290 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4907 4.3437 -0.2134 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3907 -1.4151 1.3139 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4539 -1.2203 -1.0935 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9148 -0.9556 0.5757 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7756 -3.1254 -0.4778 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1892 3.9403 2.2653 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7936 -0.8378 -1.0274 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7304 -1.0328 1.3800 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2940 -0.9429 0.3677 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1548 -3.1125 -0.6861 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4319 -0.7442 0.2093 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9140 -2.0214 -0.2633 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7417 -0.6796 -3.3997 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5538 -1.2566 3.7410 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3144 1.1891 1.4212 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5170 -0.6622 -1.2933 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0961 -2.6047 0.8416 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3348 -3.0991 0.5170 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4435 -0.4651 2.1344 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8306 0.5261 1.4858 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8272 -3.1973 -1.9545 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0094 -1.7970 -2.6753 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1593 1.1884 -0.4301 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0559 2.6133 -1.9463 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8692 3.4947 -1.6668 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6312 2.9618 1.0293 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5138 4.7837 -0.2381 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7945 -1.6500 2.1891 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9102 -1.2963 -2.0285 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3873 -0.1343 1.0470 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1950 -3.9808 -0.8128 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8264 4.7880 2.5342 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8559 4.2664 2.2394 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4385 1.4668 -2.6860 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6249 -3.9591 -1.1793 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5128 4.7719 -2.5325 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3081 5.0240 0.0453 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0343 3.3550 4.1085 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0122 -0.3613 1.2086 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5112 -2.8468 -0.9206 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4319 -0.4236 -4.2104 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4143 -1.7099 -3.5762 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9146 0.0369 -3.4501 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1986 -1.1343 4.6176 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7200 -0.5565 3.8607 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2246 -2.3013 3.7331 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5996 1.6631 0.7396 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8461 0.8595 2.3550 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0508 1.9539 1.6892 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 20 1 0 0 0 0
2 16 1 0 0 0 0
2 19 1 0 0 0 0
3 17 1 0 0 0 0
3 18 1 0 0 0 0
4 20 1 0 0 0 0
4 25 1 0 0 0 0
5 23 1 0 0 0 0
5 59 1 0 0 0 0
6 24 1 0 0 0 0
6 61 1 0 0 0 0
7 26 1 0 0 0 0
7 62 1 0 0 0 0
8 32 1 0 0 0 0
8 38 1 0 0 0 0
9 33 1 0 0 0 0
9 39 1 0 0 0 0
10 31 1 0 0 0 0
10 63 1 0 0 0 0
11 34 1 0 0 0 0
11 40 1 0 0 0 0
12 36 1 0 0 0 0
12 64 1 0 0 0 0
13 37 1 0 0 0 0
13 65 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
14 18 1 0 0 0 0
15 17 1 0 0 0 0
15 19 1 0 0 0 0
15 41 1 0 0 0 0
16 21 1 0 0 0 0
16 42 1 0 0 0 0
17 22 1 0 0 0 0
17 43 1 0 0 0 0
18 44 1 0 0 0 0
18 45 1 0 0 0 0
19 46 1 0 0 0 0
19 47 1 0 0 0 0
20 23 1 0 0 0 0
20 48 1 0 0 0 0
21 27 2 0 0 0 0
21 28 1 0 0 0 0
22 29 2 0 0 0 0
22 30 1 0 0 0 0
23 24 1 0 0 0 0
23 49 1 0 0 0 0
24 26 1 0 0 0 0
24 50 1 0 0 0 0
25 26 1 0 0 0 0
25 31 1 0 0 0 0
25 51 1 0 0 0 0
26 52 1 0 0 0 0
27 33 1 0 0 0 0
27 53 1 0 0 0 0
28 32 2 0 0 0 0
28 54 1 0 0 0 0
29 34 1 0 0 0 0
29 55 1 0 0 0 0
30 35 2 0 0 0 0
30 56 1 0 0 0 0
31 57 1 0 0 0 0
31 58 1 0 0 0 0
32 36 1 0 0 0 0
33 36 2 0 0 0 0
34 37 2 0 0 0 0
35 37 1 0 0 0 0
35 60 1 0 0 0 0
38 66 1 0 0 0 0
38 67 1 0 0 0 0
38 68 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
40 72 1 0 0 0 0
40 73 1 0 0 0 0
40 74 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,3R,4S,5S,6R)-2-[[(3R,3aS,6S,6aR)-3-(4-hydroxy-3,5-dimethoxyphenyl)-6-(4-hydroxy-3-methoxyphenyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]furan-3a-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
4.2 InChl
InChI=1S/C27H34O13/c1-34-16-6-12(4-5-15(16)29)24-14-10-37-25(13-7-17(35-2)20(30)18(8-13)36-3)27(14,11-38-24)40-26-23(33)22(32)21(31)19(9-28)39-26/h4-8,14,19,21-26,28-33H,9-11H2,1-3H3/t14-,19-,21-,22+,23-,24-,25-,26+,27-/m1/s1
4.3 InChlKey
YPAOREQYVAAYMG-FRKCGNQASA-N
4.4 Canonical SMILES
COC1=CC(=CC(=C1O)OC)C2C3(COC(C3CO2)C4=CC(=C(C=C4)O)OC)OC5C(C(C(C(O5)CO)O)O)O
4.5 lsomeric SMILES
COC1=CC(=CC(=C1O)OC)[C@@H]2[C@]3(CO[C@@H]([C@H]3CO2)C4=CC(=C(C=C4)O)OC)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)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
