3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
81 85 0 1 0 0 0 0 0999 V2000
-2.9724 -1.4637 0.1123 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3798 -0.4488 0.6625 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6758 -0.0001 -0.5206 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1948 -4.2744 -2.6212 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4332 -5.0405 -0.4612 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8731 1.7812 0.1994 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0434 -2.1553 -1.7426 O 0 0 0 0 0 0 0 0 0 0 0 0
9.4148 0.3056 0.5303 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4535 -2.4140 0.3398 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5143 2.1629 -0.7421 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0692 -1.9147 2.0436 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2843 -2.9656 0.8076 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1280 2.5775 -2.3527 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7117 1.4419 3.8973 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4279 2.8198 -4.2336 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1716 -3.6263 -1.3485 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7426 -3.6936 -0.8096 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.6360 -2.1784 -1.5062 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5852 -2.8029 0.4251 C 0 0 1 0 0 0 0 0 0 0 0 0
8.1427 -0.0502 -0.0135 C 0 0 1 0 0 0 0 0 0 0 0 0
7.6489 -1.2994 0.7163 C 0 0 1 0 0 0 0 0 0 0 0 0
7.1694 1.1153 0.1640 C 0 0 2 0 0 0 0 0 0 0 0 0
6.1873 -1.5900 0.3679 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3486 -1.3619 -0.2461 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7305 0.6871 -0.1244 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1399 -2.7620 0.9114 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6372 -2.7630 1.1732 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4929 0.8958 0.4911 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3849 2.2830 -0.9684 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6232 1.9773 0.3502 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8704 2.1892 -0.8984 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6594 0.9885 -0.6242 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5334 1.5888 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8012 1.1974 -0.4067 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1948 0.7160 1.6830 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4063 2.3801 -2.1057 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0535 1.2927 -1.2759 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6472 1.6889 1.0727 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4553 2.8789 1.4014 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6875 1.0969 -1.4791 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2811 1.4934 0.8694 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0271 1.6176 2.7341 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3039 2.6147 -3.0387 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1573 2.6991 2.5932 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5840 0.3153 3.9733 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8583 -4.1903 -0.7064 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0383 -3.3882 -1.5932 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1608 -1.7152 -2.3792 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2112 -3.1621 1.2533 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3130 -0.2601 -1.0760 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7642 -1.1637 1.7987 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2499 1.5324 1.1749 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0759 -1.8294 -0.6985 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9745 -1.7312 0.5765 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6260 0.4479 -1.1908 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4815 -2.3451 0.1419 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7820 -3.7565 1.1939 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6634 -2.5457 2.2462 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1960 -3.6828 0.9763 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6062 -3.7848 -3.2208 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0437 -5.3163 0.2437 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4847 -2.5616 -0.9772 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2933 0.5153 1.4720 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3474 -2.5515 -0.6170 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4489 1.8128 -1.6470 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0200 3.1293 -0.3742 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8049 0.2369 -1.4122 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0785 0.5483 0.2894 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1384 -1.8862 2.3233 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8806 -0.1217 1.7374 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9530 -3.7121 1.3353 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4481 2.3917 -2.3792 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7252 1.2282 -2.1271 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0156 1.9190 2.0686 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7855 3.7304 1.3104 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3264 0.8705 -2.4788 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6008 1.5760 1.7130 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0232 3.4049 3.4083 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4013 0.3894 3.2480 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0397 0.3269 4.9689 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0335 -0.6277 3.8859 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
1 24 1 0 0 0 0
2 23 1 0 0 0 0
2 25 1 0 0 0 0
3 24 1 0 0 0 0
3 28 1 0 0 0 0
4 16 1 0 0 0 0
4 60 1 0 0 0 0
5 17 1 0 0 0 0
5 61 1 0 0 0 0
6 25 1 0 0 0 0
6 33 1 0 0 0 0
7 18 1 0 0 0 0
7 62 1 0 0 0 0
8 20 1 0 0 0 0
8 63 1 0 0 0 0
9 21 1 0 0 0 0
9 64 1 0 0 0 0
10 22 1 0 0 0 0
10 65 1 0 0 0 0
11 26 1 0 0 0 0
11 69 1 0 0 0 0
12 27 1 0 0 0 0
12 71 1 0 0 0 0
13 29 1 0 0 0 0
13 43 1 0 0 0 0
14 42 1 0 0 0 0
14 45 1 0 0 0 0
15 43 2 0 0 0 0
16 17 1 0 0 0 0
16 18 1 0 0 0 0
16 46 1 0 0 0 0
17 19 1 0 0 0 0
17 47 1 0 0 0 0
18 24 1 0 0 0 0
18 48 1 0 0 0 0
19 26 1 0 0 0 0
19 49 1 0 0 0 0
20 21 1 0 0 0 0
20 22 1 0 0 0 0
20 50 1 0 0 0 0
21 23 1 0 0 0 0
21 51 1 0 0 0 0
22 25 1 0 0 0 0
22 52 1 0 0 0 0
23 27 1 0 0 0 0
23 53 1 0 0 0 0
24 54 1 0 0 0 0
25 55 1 0 0 0 0
26 56 1 0 0 0 0
26 57 1 0 0 0 0
27 58 1 0 0 0 0
27 59 1 0 0 0 0
28 30 2 0 0 0 0
28 35 1 0 0 0 0
29 31 1 0 0 0 0
29 32 1 0 0 0 0
29 66 1 0 0 0 0
30 31 1 0 0 0 0
30 39 1 0 0 0 0
31 36 2 0 0 0 0
32 34 1 0 0 0 0
32 67 1 0 0 0 0
32 68 1 0 0 0 0
33 37 2 0 0 0 0
33 38 1 0 0 0 0
34 40 2 0 0 0 0
34 41 1 0 0 0 0
35 42 2 0 0 0 0
35 70 1 0 0 0 0
36 43 1 0 0 0 0
36 72 1 0 0 0 0
37 40 1 0 0 0 0
37 73 1 0 0 0 0
38 41 2 0 0 0 0
38 74 1 0 0 0 0
39 44 2 0 0 0 0
39 75 1 0 0 0 0
40 76 1 0 0 0 0
41 77 1 0 0 0 0
42 44 1 0 0 0 0
44 78 1 0 0 0 0
45 79 1 0 0 0 0
45 80 1 0 0 0 0
45 81 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[4-methoxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2-[[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]-2H-furan-5-one
4.2 InChl
InChI=1S/C30H36O15/c1-40-15-6-7-16(19(9-15)43-30-28(39)26(37)24(35)21(12-32)45-30)17-10-22(33)42-18(17)8-13-2-4-14(5-3-13)41-29-27(38)25(36)23(34)20(11-31)44-29/h2-7,9-10,18,20-21,23-32,34-39H,8,11-12H2,1H3/t18?,20-,21-,23-,24-,25+,26+,27-,28-,29-,30-/m1/s1
4.3 InChlKey
YZIOICJLDZFDRZ-RKKCQTITSA-N
4.4 Canonical SMILES
COC1=CC(=C(C=C1)C2=CC(=O)OC2CC3=CC=C(C=C3)OC4C(C(C(C(O4)CO)O)O)O)OC5C(C(C(C(O5)CO)O)O)O
4.5 lsomeric SMILES
COC1=CC(=C(C=C1)C2=CC(=O)OC2CC3=CC=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)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
