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
-1.0616 1.9594 -0.6929 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1008 1.6499 0.1271 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4957 0.9682 -1.7105 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3178 0.0382 -0.0787 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5094 -0.7377 0.1191 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5991 3.9646 1.4738 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7974 4.7458 -0.2755 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1014 5.3579 1.8925 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3937 -2.6365 -0.0726 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4242 -4.5040 -1.1071 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9490 -4.1031 0.2420 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9826 -0.0978 1.1336 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4796 -0.7225 0.4324 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.3232 -1.5903 1.4776 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1189 1.3281 -1.9755 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4000 2.2025 0.3456 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2061 2.5795 -0.4794 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3114 3.3711 1.3300 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0088 3.7885 0.4310 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3217 4.4250 0.8335 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2343 0.2957 -1.9656 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2923 1.0844 0.8752 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0251 -0.7872 -0.8958 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1374 -1.0486 0.3506 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7278 -2.2892 -0.4430 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6580 -3.4672 -0.1529 C 0 0 2 0 0 0 0 0 0 0 0 0
6.1256 -3.0518 -0.2559 C 0 0 1 0 0 0 0 0 0 0 0 0
6.3877 -1.7783 0.5516 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3978 2.4225 -3.0077 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2377 0.6737 -2.2494 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4313 -0.9795 -0.4756 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2037 0.0697 -0.9540 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8174 -1.2786 0.3698 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9824 -1.9705 0.3210 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5477 0.1817 -0.6617 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3463 -1.8930 0.6252 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1039 -0.8213 0.1319 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0066 -2.8920 1.4492 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3088 -2.7863 1.7245 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1279 -1.6707 1.2166 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8073 2.5306 -0.6205 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6372 2.9794 -1.4043 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0034 3.0142 2.3205 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5820 3.5012 1.3205 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7478 5.0009 0.0036 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3241 -0.1763 -2.9551 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8800 0.6975 1.8151 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3090 1.4520 1.0528 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4317 -0.4511 -0.0397 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5782 -1.6904 -1.3214 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9719 -1.2231 1.4231 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7102 -2.0687 -1.5170 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4434 -3.9030 0.8299 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3921 -2.8984 -1.3088 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2226 -1.9503 1.6240 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2657 3.0272 -2.7209 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5659 3.1247 -3.1207 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5899 1.9910 -3.9963 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1542 0.0512 -3.1509 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5547 -0.0056 -1.4514 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0593 1.3594 -2.4769 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8877 4.2720 0.5976 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3037 5.0202 -1.0670 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7058 4.8787 2.6405 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0127 -1.0277 -0.6781 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5481 -2.0201 0.7067 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3635 -2.7781 0.6997 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1426 1.0075 -1.0341 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3866 -2.8343 0.8794 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5897 -4.1418 -1.9942 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7299 -4.2378 1.1798 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8971 0.2048 1.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4255 -3.7223 1.8352 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8052 -3.5299 2.3385 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 17 1 0 0 0 0
2 16 1 0 0 0 0
2 17 1 0 0 0 0
3 21 1 0 0 0 0
3 32 1 0 0 0 0
4 22 1 0 0 0 0
4 24 1 0 0 0 0
5 24 1 0 0 0 0
5 28 1 0 0 0 0
6 18 1 0 0 0 0
6 62 1 0 0 0 0
7 19 1 0 0 0 0
7 63 1 0 0 0 0
8 20 1 0 0 0 0
8 64 1 0 0 0 0
9 25 1 0 0 0 0
9 69 1 0 0 0 0
10 26 1 0 0 0 0
10 70 1 0 0 0 0
11 27 1 0 0 0 0
11 71 1 0 0 0 0
12 33 1 0 0 0 0
12 72 1 0 0 0 0
13 37 1 0 0 0 0
13 40 1 0 0 0 0
14 40 2 0 0 0 0
15 21 1 0 0 0 0
15 29 1 0 0 0 0
15 30 1 0 0 0 0
16 18 1 0 0 0 0
16 22 1 0 0 0 0
16 41 1 0 0 0 0
17 19 1 0 0 0 0
17 42 1 0 0 0 0
18 20 1 0 0 0 0
18 43 1 0 0 0 0
19 20 1 0 0 0 0
19 44 1 0 0 0 0
20 45 1 0 0 0 0
21 23 1 0 0 0 0
21 46 1 0 0 0 0
22 47 1 0 0 0 0
22 48 1 0 0 0 0
23 31 1 0 0 0 0
23 49 1 0 0 0 0
23 50 1 0 0 0 0
24 25 1 0 0 0 0
24 51 1 0 0 0 0
25 26 1 0 0 0 0
25 52 1 0 0 0 0
26 27 1 0 0 0 0
26 53 1 0 0 0 0
27 28 1 0 0 0 0
27 54 1 0 0 0 0
28 33 1 0 0 0 0
28 55 1 0 0 0 0
29 56 1 0 0 0 0
29 57 1 0 0 0 0
29 58 1 0 0 0 0
30 59 1 0 0 0 0
30 60 1 0 0 0 0
30 61 1 0 0 0 0
31 32 2 0 0 0 0
31 34 1 0 0 0 0
32 35 1 0 0 0 0
33 65 1 0 0 0 0
33 66 1 0 0 0 0
34 36 2 0 0 0 0
34 67 1 0 0 0 0
35 37 2 0 0 0 0
35 68 1 0 0 0 0
36 37 1 0 0 0 0
36 38 1 0 0 0 0
38 39 2 0 0 0 0
38 73 1 0 0 0 0
39 40 1 0 0 0 0
39 74 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R)-2-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl]-2,3-dihydrofuro[3,2-g]chromen-7-one
4.2 InChl
InChI=1S/C26H34O14/c1-26(2,16-6-11-5-10-3-4-17(28)37-12(10)7-13(11)36-16)40-25-23(34)21(32)19(30)15(39-25)9-35-24-22(33)20(31)18(29)14(8-27)38-24/h3-5,7,14-16,18-25,27,29-34H,6,8-9H2,1-2H3/t14-,15-,16-,18-,19-,20+,21+,22-,23-,24-,25+/m1/s1
4.3 InChlKey
AUYDWCKBYROHJQ-SPOVLLSXSA-N
4.4 Canonical SMILES
CC(C)(C1CC2=C(O1)C=C3C(=C2)C=CC(=O)O3)OC4C(C(C(C(O4)COC5C(C(C(C(O5)CO)O)O)O)O)O)O
4.5 lsomeric SMILES
CC(C)([C@H]1CC2=C(O1)C=C3C(=C2)C=CC(=O)O3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)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
