3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
88 92 0 1 0 0 0 0 0999 V2000
3.6079 -0.7389 0.0304 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1698 -2.4938 2.0002 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2830 -3.8098 -0.5656 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3483 -1.3610 -1.8351 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0389 -0.2722 3.2984 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6609 -3.8996 -1.8159 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3994 0.5698 2.5991 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3959 1.1369 0.6747 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7153 3.2267 2.9347 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1447 -1.1681 0.1817 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.0557 -0.2408 2.0024 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.8793 1.3306 -0.4715 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6704 -1.8174 2.4312 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2012 4.4279 3.1831 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8913 0.3179 -1.3125 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0656 2.9305 -1.3629 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7072 -3.4090 -0.9145 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5966 -4.3135 -0.0726 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1915 4.6340 -3.3954 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3060 -1.1486 1.2093 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5290 -1.9918 0.8307 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1145 -3.1854 -0.0308 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6912 0.1179 1.9674 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2305 -2.7473 -1.1964 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0969 -1.8406 -0.7180 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5742 1.1719 2.0376 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8958 2.4136 2.8898 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.9205 -0.1956 1.1354 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.8327 1.1878 0.4856 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.6744 -0.4687 1.9767 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.4853 1.3870 -0.2190 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0552 3.2719 2.3610 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.3894 -0.1942 1.1950 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0295 -1.1380 -1.5034 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3296 2.8147 -0.7361 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8425 3.7220 0.9191 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4397 0.0669 -1.6060 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2253 -2.2899 -1.0292 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1829 -2.0140 -0.7056 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8441 -1.4452 -0.1097 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6694 -0.7187 -0.8660 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0021 -0.4320 -0.5683 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0229 -3.0316 -0.2466 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3553 -2.7423 0.0508 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1605 1.2638 -2.0748 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7272 1.2819 -3.3491 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2758 2.3786 -1.2444 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4090 2.4148 -3.7933 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9576 3.5115 -1.6885 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5243 3.5295 -2.9630 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6327 -1.7444 1.8421 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2634 -1.3848 0.2878 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6124 -3.9492 0.5748 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5719 0.5795 1.5062 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8260 -2.2378 -1.9630 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4806 -2.4206 -0.0243 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2844 1.4850 1.0297 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0872 2.1240 3.9298 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0710 -0.9813 0.3864 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9812 1.9612 1.2490 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7036 0.1760 2.8648 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5200 -3.0199 2.4970 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3918 0.7096 -1.0783 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9909 2.7067 2.4297 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7594 -3.1518 -1.1001 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5651 -0.2427 1.9203 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8412 -0.8185 3.2463 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1120 -4.3565 -1.1559 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6971 1.2425 2.5953 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1080 3.0663 -1.4627 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3590 3.5333 0.0898 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9138 4.2921 0.8136 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6510 4.3947 0.6108 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8276 2.8815 0.2203 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9213 4.0082 3.4758 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9566 0.4598 2.6693 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7566 0.6493 -1.1544 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8673 -1.9460 2.9641 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9646 4.9307 2.8516 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3705 0.5783 -0.7162 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0161 -3.5280 0.4092 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9850 3.8461 -1.6800 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6420 0.4264 -4.0150 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8435 2.3793 -0.2466 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6580 -4.3942 -0.3008 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8473 2.4234 -4.7875 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0400 4.3736 -1.0322 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1763 5.3064 -2.6927 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
1 25 1 0 0 0 0
2 21 1 0 0 0 0
2 62 1 0 0 0 0
3 22 1 0 0 0 0
3 65 1 0 0 0 0
4 25 1 0 0 0 0
4 34 1 0 0 0 0
5 23 1 0 0 0 0
5 67 1 0 0 0 0
6 24 1 0 0 0 0
6 68 1 0 0 0 0
7 26 1 0 0 0 0
7 69 1 0 0 0 0
8 31 1 0 0 0 0
8 33 1 0 0 0 0
9 27 1 0 0 0 0
9 75 1 0 0 0 0
10 33 1 0 0 0 0
10 40 1 0 0 0 0
11 28 1 0 0 0 0
11 76 1 0 0 0 0
12 29 1 0 0 0 0
12 77 1 0 0 0 0
13 30 1 0 0 0 0
13 78 1 0 0 0 0
14 32 1 0 0 0 0
14 79 1 0 0 0 0
15 37 1 0 0 0 0
15 41 1 0 0 0 0
16 35 1 0 0 0 0
16 82 1 0 0 0 0
17 38 2 0 0 0 0
18 43 1 0 0 0 0
18 85 1 0 0 0 0
19 50 1 0 0 0 0
19 88 1 0 0 0 0
20 21 1 0 0 0 0
20 23 1 0 0 0 0
20 51 1 0 0 0 0
21 22 1 0 0 0 0
21 52 1 0 0 0 0
22 24 1 0 0 0 0
22 53 1 0 0 0 0
23 26 1 0 0 0 0
23 54 1 0 0 0 0
24 25 1 0 0 0 0
24 55 1 0 0 0 0
25 56 1 0 0 0 0
26 27 1 0 0 0 0
26 57 1 0 0 0 0
27 32 1 0 0 0 0
27 58 1 0 0 0 0
28 29 1 0 0 0 0
28 30 1 0 0 0 0
28 59 1 0 0 0 0
29 31 1 0 0 0 0
29 60 1 0 0 0 0
30 33 1 0 0 0 0
30 61 1 0 0 0 0
31 35 1 0 0 0 0
31 63 1 0 0 0 0
32 36 1 0 0 0 0
32 64 1 0 0 0 0
33 66 1 0 0 0 0
34 37 2 0 0 0 0
34 38 1 0 0 0 0
35 70 1 0 0 0 0
35 71 1 0 0 0 0
36 72 1 0 0 0 0
36 73 1 0 0 0 0
36 74 1 0 0 0 0
37 45 1 0 0 0 0
38 39 1 0 0 0 0
39 41 1 0 0 0 0
39 43 2 0 0 0 0
40 42 1 0 0 0 0
40 44 2 0 0 0 0
41 42 2 0 0 0 0
42 80 1 0 0 0 0
43 44 1 0 0 0 0
44 81 1 0 0 0 0
45 46 2 0 0 0 0
45 47 1 0 0 0 0
46 48 1 0 0 0 0
46 83 1 0 0 0 0
47 49 2 0 0 0 0
47 84 1 0 0 0 0
48 50 2 0 0 0 0
48 86 1 0 0 0 0
49 50 1 0 0 0 0
49 87 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-hydroxy-2-(4-hydroxyphenyl)-7-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(1R,2S,3R,4R)-1,2,3,4-tetrahydroxypentyl]oxan-2-yl]oxychromen-4-one
4.2 InChl
InChI=1S/C31H38O19/c1-9(33)17(36)20(39)23(42)28-24(43)22(41)26(45)31(49-28)50-29-19(38)16-13(35)6-12(46-30-25(44)21(40)18(37)15(8-32)48-30)7-14(16)47-27(29)10-2-4-11(34)5-3-10/h2-7,9,15,17-18,20-26,28,30-37,39-45H,8H2,1H3/t9-,15-,17-,18-,20+,21+,22+,23-,24+,25-,26-,28-,30?,31?/m1/s1
4.3 InChlKey
IYTNVROUKPTERI-OLYJACQVSA-N
4.4 Canonical SMILES
CC(C(C(C(C1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)OC4C(C(C(C(O4)CO)O)O)O)C5=CC=C(C=C5)O)O)O)O)O)O)O)O
4.5 lsomeric SMILES
C[C@H]([C@H]([C@@H]([C@H]([C@@H]1[C@H]([C@@H]([C@H](C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)OC4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C5=CC=C(C=C5)O)O)O)O)O)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
