3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 51 0 1 0 0 0 0 0999 V2000
2.1595 -0.8539 -0.6367 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6700 1.5088 1.7443 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5268 1.5234 2.4329 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1517 1.1301 0.0854 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3940 1.0959 -0.3073 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6755 -1.5746 -2.8108 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2052 -2.8087 0.5000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5207 -3.1820 0.5162 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8908 -0.9631 0.0609 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6311 0.5575 1.2870 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1556 -0.0144 -0.0574 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9874 1.2521 1.1380 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9845 0.3697 0.3872 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3735 -0.1543 -0.9137 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1056 -0.8424 0.0932 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3091 -1.1250 -1.6270 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3627 -0.2495 -0.0399 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0112 -2.2085 0.3659 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5160 -1.0205 0.0993 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1670 -2.9784 0.5049 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4240 -2.3873 0.3720 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6277 1.7118 -0.4437 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8270 -0.3688 -0.0455 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5342 3.1768 -0.7326 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8046 1.0785 -0.3321 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8102 3.4259 -2.0542 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8340 3.9009 0.4141 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7021 -0.2259 2.0512 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9611 0.7959 -0.7726 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8807 2.2228 0.6381 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2924 -0.4624 1.0321 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1505 0.6701 -1.6046 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2546 -0.6489 -1.9019 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5224 -2.0031 -1.0085 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6543 2.2395 1.1045 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8736 2.0620 2.9115 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8898 1.8650 -0.4950 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0863 -4.0419 0.7171 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5431 3.6006 -0.8229 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8355 -1.9924 -2.5543 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7540 1.5893 -0.4444 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9023 -2.1478 0.6313 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7948 4.4962 -2.2875 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7712 3.0784 -2.0245 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3137 2.9127 -2.8812 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9042 4.9857 0.2753 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2927 3.6610 1.3797 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7708 3.6520 0.4669 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3322 -2.6637 0.4021 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 14 1 0 0 0 0
2 10 1 0 0 0 0
2 35 1 0 0 0 0
3 12 1 0 0 0 0
3 36 1 0 0 0 0
4 13 1 0 0 0 0
4 37 1 0 0 0 0
5 17 1 0 0 0 0
5 22 1 0 0 0 0
6 16 1 0 0 0 0
6 40 1 0 0 0 0
7 18 1 0 0 0 0
7 42 1 0 0 0 0
8 21 1 0 0 0 0
8 49 1 0 0 0 0
9 23 2 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 28 1 0 0 0 0
11 15 1 0 0 0 0
11 29 1 0 0 0 0
12 13 1 0 0 0 0
12 30 1 0 0 0 0
13 14 1 0 0 0 0
13 31 1 0 0 0 0
14 16 1 0 0 0 0
14 32 1 0 0 0 0
15 17 1 0 0 0 0
15 18 2 0 0 0 0
16 33 1 0 0 0 0
16 34 1 0 0 0 0
17 19 2 0 0 0 0
18 20 1 0 0 0 0
19 21 1 0 0 0 0
19 23 1 0 0 0 0
20 21 2 0 0 0 0
20 38 1 0 0 0 0
22 24 1 0 0 0 0
22 25 2 0 0 0 0
23 25 1 0 0 0 0
24 26 1 0 0 0 0
24 27 1 0 0 0 0
24 39 1 0 0 0 0
25 41 1 0 0 0 0
26 43 1 0 0 0 0
26 44 1 0 0 0 0
26 45 1 0 0 0 0
27 46 1 0 0 0 0
27 47 1 0 0 0 0
27 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5,7-dihydroxy-2-propan-2-yl-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one
4.2 InChl
InChI=1S/C18H22O9/c1-6(2)10-4-9(22)12-7(20)3-8(21)13(17(12)26-10)18-16(25)15(24)14(23)11(5-19)27-18/h3-4,6,11,14-16,18-21,23-25H,5H2,1-2H3/t11-,14-,15+,16-,18+/m1/s1
4.3 InChlKey
GFMIWSFTWTWABA-FMBSHMROSA-N
4.4 Canonical SMILES
CC(C)C1=CC(=O)C2=C(O1)C(=C(C=C2O)O)C3C(C(C(C(O3)CO)O)O)O
4.5 lsomeric SMILES
CC(C)C1=CC(=O)C2=C(O1)C(=C(C=C2O)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
