3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 58 0 1 0 0 0 0 0999 V2000
4.0588 0.5655 0.1122 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3979 1.1553 -1.4166 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9776 -1.5851 -1.9839 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4033 -3.1901 -1.5139 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4739 -2.6593 1.1182 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2885 1.0286 -2.0936 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2711 1.3518 2.4504 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3137 0.6815 2.4270 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5040 -1.2282 1.1605 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5122 -2.1402 0.5429 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2025 -1.0962 -1.4379 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8870 0.1189 -0.5658 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8741 -2.2040 -0.6261 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0285 -1.6538 0.2117 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5862 -0.4200 1.0020 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4777 1.9921 -0.7336 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1033 1.2760 -0.7371 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7507 0.2159 1.7547 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4615 3.3246 -1.4874 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0243 2.1974 0.6825 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0295 2.0669 -0.0638 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2173 1.1899 0.2648 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2336 1.0383 -0.6831 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3004 0.5394 1.4982 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3388 0.2331 -0.3986 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3994 -0.2653 1.7901 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4047 -0.4074 0.8359 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4228 0.0405 -1.3468 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4605 -0.7386 -1.0318 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5530 -1.4273 0.2689 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8333 -0.8055 -2.2864 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1361 -0.2225 0.1564 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1450 -2.7235 0.0067 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8733 -1.4060 -0.4426 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8107 -0.6788 1.7359 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1904 0.2915 -0.2658 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5263 0.5539 1.0593 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1898 -0.4790 2.4767 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1478 3.1882 -2.5282 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7959 4.0542 -1.0163 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4680 3.7579 -1.5282 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0597 2.5552 0.6827 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4597 3.0005 1.1743 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9234 1.3462 1.3621 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3671 2.8803 -0.7196 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6901 2.5487 0.8587 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4051 -1.8585 -1.2471 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0434 -2.7549 -2.1025 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7353 -2.8765 1.7124 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9997 0.3665 -2.0821 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0286 1.7434 2.9177 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1651 1.5491 -1.6410 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4779 -0.7775 2.7448 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3751 0.5375 -2.3094 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5416 0.1587 3.2149 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2733 -0.8872 -1.7343 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 15 1 0 0 0 0
2 12 1 0 0 0 0
2 16 1 0 0 0 0
3 11 1 0 0 0 0
3 47 1 0 0 0 0
4 13 1 0 0 0 0
4 48 1 0 0 0 0
5 14 1 0 0 0 0
5 49 1 0 0 0 0
6 17 1 0 0 0 0
6 50 1 0 0 0 0
7 18 1 0 0 0 0
7 51 1 0 0 0 0
8 24 1 0 0 0 0
8 55 1 0 0 0 0
9 27 1 0 0 0 0
9 30 1 0 0 0 0
10 30 2 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 31 1 0 0 0 0
12 32 1 0 0 0 0
13 14 1 0 0 0 0
13 33 1 0 0 0 0
14 15 1 0 0 0 0
14 34 1 0 0 0 0
15 18 1 0 0 0 0
15 35 1 0 0 0 0
16 17 1 0 0 0 0
16 19 1 0 0 0 0
16 20 1 0 0 0 0
17 21 1 0 0 0 0
17 36 1 0 0 0 0
18 37 1 0 0 0 0
18 38 1 0 0 0 0
19 39 1 0 0 0 0
19 40 1 0 0 0 0
19 41 1 0 0 0 0
20 42 1 0 0 0 0
20 43 1 0 0 0 0
20 44 1 0 0 0 0
21 22 1 0 0 0 0
21 45 1 0 0 0 0
21 46 1 0 0 0 0
22 23 1 0 0 0 0
22 24 2 0 0 0 0
23 25 2 0 0 0 0
23 52 1 0 0 0 0
24 26 1 0 0 0 0
25 27 1 0 0 0 0
25 28 1 0 0 0 0
26 27 2 0 0 0 0
26 53 1 0 0 0 0
28 29 2 0 0 0 0
28 54 1 0 0 0 0
29 30 1 0 0 0 0
29 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
7-hydroxy-6-[(2R)-2-hydroxy-3-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]chromen-2-one
4.2 InChl
InChI=1S/C20H26O10/c1-20(2,30-19-18(27)17(26)16(25)13(8-21)29-19)14(23)6-10-5-9-3-4-15(24)28-12(9)7-11(10)22/h3-5,7,13-14,16-19,21-23,25-27H,6,8H2,1-2H3/t13-,14-,16-,17+,18-,19+/m1/s1
4.3 InChlKey
JJDINAZUSSDSPB-DNLMCPORSA-N
4.4 Canonical SMILES
CC(C)(C(CC1=C(C=C2C(=C1)C=CC(=O)O2)O)O)OC3C(C(C(C(O3)CO)O)O)O
4.5 lsomeric SMILES
CC(C)([C@@H](CC1=C(C=C2C(=C1)C=CC(=O)O2)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)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
