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
-1.6470 1.1442 0.6657 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6821 -0.1510 -1.0181 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2496 1.2530 -1.3032 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7062 3.1529 0.8065 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7767 0.6007 -2.7662 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0576 2.6485 2.8894 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6186 -3.9964 0.2202 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4970 -5.5207 -0.7481 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5084 2.1500 -0.9978 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5199 3.2451 -0.9830 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9395 1.7134 -0.9681 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9097 2.0034 0.5327 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9126 0.6458 -1.3460 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4771 2.2553 1.0087 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5421 0.9545 -0.7433 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4077 2.4313 2.5225 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3586 -3.3745 -0.0639 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2530 -2.1192 0.8289 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7713 -4.4174 0.1293 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6028 -0.0561 -0.5582 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1077 -0.9939 0.3456 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4222 -0.8901 0.8100 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4090 0.9898 -1.0019 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1464 -3.8661 -0.2605 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8201 -4.9930 1.5471 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2373 0.1551 0.3702 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7172 1.0808 -0.5307 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6101 0.3104 0.8202 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3531 1.3257 0.3728 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8248 2.3186 -0.5810 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7815 2.6312 -1.5466 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3516 1.1613 1.0795 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2554 -0.3466 -1.0294 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0597 3.1586 0.5432 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1328 1.8593 -1.2113 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7512 1.5272 3.0362 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0044 3.2858 2.8555 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3846 -3.0943 -1.1253 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5453 -2.3694 1.8576 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7829 -1.7719 0.8985 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4131 0.4266 -0.8174 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3142 3.9088 0.3368 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4719 1.4735 -3.0679 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8102 -1.6216 1.5158 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0440 1.7191 -1.7186 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4910 -3.0842 0.4222 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1242 -3.4554 -1.2764 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9006 -4.6618 -0.2672 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1289 -5.4707 1.8144 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0441 -4.2227 2.2915 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5863 -5.7734 1.6267 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0359 2.7525 3.8560 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3177 -3.4352 -0.1550 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2027 -6.1806 -0.6374 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0190 -0.4085 1.5215 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3785 1.4480 0.7041 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 15 1 0 0 0 0
2 15 1 0 0 0 0
2 20 1 0 0 0 0
3 11 1 0 0 0 0
3 41 1 0 0 0 0
4 12 1 0 0 0 0
4 42 1 0 0 0 0
5 13 1 0 0 0 0
5 43 1 0 0 0 0
6 16 1 0 0 0 0
6 52 1 0 0 0 0
7 17 1 0 0 0 0
7 53 1 0 0 0 0
8 19 1 0 0 0 0
8 54 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 14 1 0 0 0 0
12 32 1 0 0 0 0
13 15 1 0 0 0 0
13 33 1 0 0 0 0
14 16 1 0 0 0 0
14 34 1 0 0 0 0
15 35 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
17 18 1 0 0 0 0
17 19 1 0 0 0 0
17 38 1 0 0 0 0
18 21 1 0 0 0 0
18 39 1 0 0 0 0
18 40 1 0 0 0 0
19 24 1 0 0 0 0
19 25 1 0 0 0 0
20 21 2 0 0 0 0
20 23 1 0 0 0 0
21 22 1 0 0 0 0
22 26 2 0 0 0 0
22 44 1 0 0 0 0
23 27 2 0 0 0 0
23 45 1 0 0 0 0
24 46 1 0 0 0 0
24 47 1 0 0 0 0
24 48 1 0 0 0 0
25 49 1 0 0 0 0
25 50 1 0 0 0 0
25 51 1 0 0 0 0
26 27 1 0 0 0 0
26 28 1 0 0 0 0
28 29 2 0 0 0 0
28 55 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
6-[(2R)-2,3-dihydroxy-3-methylbutyl]-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one
4.2 InChl
InChI=1S/C20H26O10/c1-20(2,27)14(22)6-10-5-9-3-4-15(23)28-11(9)7-12(10)29-19-18(26)17(25)16(24)13(8-21)30-19/h3-5,7,13-14,16-19,21-22,24-27H,6,8H2,1-2H3/t13-,14-,16-,17+,18-,19-/m1/s1
4.3 InChlKey
DMCVVAVPFHUPNH-UPPPXSOGSA-N
4.4 Canonical SMILES
CC(C)(C(CC1=C(C=C2C(=C1)C=CC(=O)O2)OC3C(C(C(C(O3)CO)O)O)O)O)O
4.5 lsomeric SMILES
CC(C)([C@@H](CC1=C(C=C2C(=C1)C=CC(=O)O2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)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
