3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 58 0 1 0 0 0 0 0999 V2000
-0.9731 -0.5054 -0.2461 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6199 -2.4378 0.9698 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2842 1.2443 -0.3716 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8671 -0.9137 1.9116 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2540 -1.0785 -0.4954 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1198 -3.4854 -1.5286 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2266 -3.4631 0.2680 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7482 -0.2710 0.0504 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8916 4.5256 2.0736 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1009 5.6840 -0.1450 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1969 -0.6051 0.6884 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7338 -1.0164 0.8429 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8555 -1.3550 -0.4706 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6427 -2.8635 -0.3380 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3662 -0.2188 0.1430 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1519 -3.1703 -0.1388 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9263 0.9244 -0.7150 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2158 -1.4696 -0.0659 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6775 -1.1404 -0.0357 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9055 -4.6495 0.1449 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1166 2.1982 -0.5587 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1229 0.1757 -0.2000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6198 -2.1641 0.1309 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4890 0.4675 -0.1588 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0208 2.7879 0.6979 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4903 2.7795 -1.6720 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9839 -1.8727 0.1596 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4179 -0.5566 0.0187 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7648 3.9590 0.8413 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2346 3.9505 -1.5286 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3718 4.5404 -0.2720 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2916 0.4745 0.5239 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3801 -0.5997 1.7940 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4457 -1.0065 -1.4268 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2385 -3.2519 0.4964 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4354 0.0725 1.2002 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5860 -2.9120 -1.0431 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9085 0.6295 -1.7740 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9758 -2.2004 0.7152 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9724 -1.9387 -1.0279 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4162 -4.9616 1.0625 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2492 -5.2800 -0.6804 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8369 -4.8338 0.3016 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4667 -0.3704 2.6117 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3600 -0.1150 -0.5722 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5773 -3.1701 -2.2715 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8238 1.4960 -0.2721 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4589 2.3462 1.5676 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3932 2.3318 -2.6573 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7149 -2.6666 0.2926 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7023 4.3927 -2.4042 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0129 -4.0259 0.3721 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8680 0.6876 -0.0631 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4075 3.9864 2.7223 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4446 5.9391 -1.0184 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 17 1 0 0 0 0
3 22 1 0 0 0 0
4 11 1 0 0 0 0
4 44 1 0 0 0 0
5 13 1 0 0 0 0
5 45 1 0 0 0 0
6 14 1 0 0 0 0
6 46 1 0 0 0 0
7 23 1 0 0 0 0
7 52 1 0 0 0 0
8 28 1 0 0 0 0
8 53 1 0 0 0 0
9 29 1 0 0 0 0
9 54 1 0 0 0 0
10 31 1 0 0 0 0
10 55 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 32 1 0 0 0 0
12 33 1 0 0 0 0
13 14 1 0 0 0 0
13 34 1 0 0 0 0
14 16 1 0 0 0 0
14 35 1 0 0 0 0
15 17 1 0 0 0 0
15 18 1 0 0 0 0
15 36 1 0 0 0 0
16 20 1 0 0 0 0
16 37 1 0 0 0 0
17 21 1 0 0 0 0
17 38 1 0 0 0 0
18 19 1 0 0 0 0
18 39 1 0 0 0 0
18 40 1 0 0 0 0
19 22 1 0 0 0 0
19 23 2 0 0 0 0
20 41 1 0 0 0 0
20 42 1 0 0 0 0
20 43 1 0 0 0 0
21 25 2 0 0 0 0
21 26 1 0 0 0 0
22 24 2 0 0 0 0
23 27 1 0 0 0 0
24 28 1 0 0 0 0
24 47 1 0 0 0 0
25 29 1 0 0 0 0
25 48 1 0 0 0 0
26 30 2 0 0 0 0
26 49 1 0 0 0 0
27 28 2 0 0 0 0
27 50 1 0 0 0 0
29 31 2 0 0 0 0
30 31 1 0 0 0 0
30 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,3R,4R,5R,6S)-2-[[(2R,3S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl]oxy]-6-methyloxane-3,4,5-triol
4.2 InChl
InChI=1S/C21H24O10/c1-8-17(26)18(27)19(28)21(29-8)31-16-7-11-13(24)5-10(22)6-15(11)30-20(16)9-2-3-12(23)14(25)4-9/h2-6,8,16-28H,7H2,1H3/t8-,16-,17-,18+,19+,20+,21-/m0/s1
4.3 InChlKey
KYLFHITXPCWYAL-HLBABLIESA-N
4.4 Canonical SMILES
CC1C(C(C(C(O1)OC2CC3=C(C=C(C=C3OC2C4=CC(=C(C=C4)O)O)O)O)O)O)O
4.5 lsomeric SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2CC3=C(C=C(C=C3O[C@@H]2C4=CC(=C(C=C4)O)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
