3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
60 63 0 1 0 0 0 0 0999 V2000
-2.1479 -0.2361 0.2241 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0001 3.5599 0.9451 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0006 2.1159 -0.6504 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2018 1.5605 -0.7025 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1959 -0.8445 0.5559 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7013 -2.4897 0.6319 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3927 -3.1115 0.0173 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2609 4.8908 -1.2681 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1133 2.8834 -1.7133 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2030 1.7636 0.9774 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7988 -1.8025 2.0085 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7572 -2.8434 -2.6123 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2314 -2.4427 -1.7579 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9506 0.7326 -0.4528 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3973 0.6478 0.0396 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.9475 -0.7678 -0.1342 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9854 -1.8095 0.4373 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8288 3.5311 -1.3441 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3805 3.3770 -0.4231 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9642 2.5979 -0.9203 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2847 2.7725 0.5654 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0031 2.6473 1.3988 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5563 -1.5739 -0.0518 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3415 2.1047 -0.1824 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2616 2.9518 2.8717 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3705 -2.4344 0.3197 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5659 -2.1464 1.3130 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0469 -2.6654 -0.9924 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9219 -2.0902 0.9908 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4027 -2.6100 -1.3184 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3382 -2.3217 -0.3222 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7771 -2.2568 -0.6376 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6750 -1.9444 0.4909 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1353 -1.7458 1.6963 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8893 0.5424 -1.5331 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4597 0.9402 1.0950 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1682 -0.9746 -1.1879 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0212 -1.8051 1.5332 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5612 3.3284 -2.3876 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0906 4.1810 -0.6552 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6921 1.5534 -1.1176 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7684 3.7426 0.7292 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6078 1.6245 1.3412 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5027 -1.7642 -1.1317 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3416 2.3069 0.8955 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9181 2.8833 -0.6944 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3295 2.8816 3.4432 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9869 2.2580 3.3071 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6318 3.9749 3.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1419 1.3182 -1.6424 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0300 -0.6821 1.5002 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3676 -3.1367 -0.9545 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5372 5.4485 -1.6009 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8671 2.7519 -2.6448 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7862 0.8981 0.8271 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2373 -1.9654 2.3332 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6755 -2.9080 -1.7676 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7417 -1.8826 0.3181 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7187 -2.7772 -2.7177 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7202 -1.5116 2.5750 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 23 1 0 0 0 0
2 19 1 0 0 0 0
2 22 1 0 0 0 0
3 19 1 0 0 0 0
3 24 1 0 0 0 0
4 15 1 0 0 0 0
4 50 1 0 0 0 0
5 16 1 0 0 0 0
5 51 1 0 0 0 0
6 23 1 0 0 0 0
6 26 1 0 0 0 0
7 17 1 0 0 0 0
7 52 1 0 0 0 0
8 18 1 0 0 0 0
8 53 1 0 0 0 0
9 20 1 0 0 0 0
9 54 1 0 0 0 0
10 21 1 0 0 0 0
10 55 1 0 0 0 0
11 29 1 0 0 0 0
11 34 1 0 0 0 0
12 30 1 0 0 0 0
12 59 1 0 0 0 0
13 32 2 0 0 0 0
14 15 1 0 0 0 0
14 24 1 0 0 0 0
14 35 1 0 0 0 0
15 16 1 0 0 0 0
15 36 1 0 0 0 0
16 17 1 0 0 0 0
16 37 1 0 0 0 0
17 23 1 0 0 0 0
17 38 1 0 0 0 0
18 19 1 0 0 0 0
18 20 1 0 0 0 0
18 39 1 0 0 0 0
19 40 1 0 0 0 0
20 21 1 0 0 0 0
20 41 1 0 0 0 0
21 22 1 0 0 0 0
21 42 1 0 0 0 0
22 25 1 0 0 0 0
22 43 1 0 0 0 0
23 44 1 0 0 0 0
24 45 1 0 0 0 0
24 46 1 0 0 0 0
25 47 1 0 0 0 0
25 48 1 0 0 0 0
25 49 1 0 0 0 0
26 27 1 0 0 0 0
26 28 2 0 0 0 0
27 29 2 0 0 0 0
27 56 1 0 0 0 0
28 30 1 0 0 0 0
28 57 1 0 0 0 0
29 31 1 0 0 0 0
30 31 2 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 2 0 0 0 0
33 58 1 0 0 0 0
34 60 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
4.2 InChl
InChI=1S/C21H26O13/c1-7-14(24)16(26)18(28)20(32-7)31-6-12-15(25)17(27)19(29)21(34-12)33-8-4-10(23)13-9(22)2-3-30-11(13)5-8/h2-5,7,12,14-21,23-29H,6H2,1H3/t7-,12-,14-,15-,16+,17+,18+,19-,20+,21-/m1/s1
4.3 InChlKey
VRENMLJKIZWCDO-OMBWQCGDSA-N
4.4 Canonical SMILES
CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC(=C4C(=O)C=COC4=C3)O)O)O)O)O)O)O
4.5 lsomeric SMILES
C[C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=O)C=COC4=C3)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
