3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 57 0 1 0 0 0 0 0999 V2000
0.7991 -1.5069 0.8994 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6509 -1.3310 -1.9825 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3320 -4.0503 -2.3378 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8325 -4.7226 0.2108 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9025 -1.6116 1.5074 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9684 -0.4803 1.7162 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3266 0.7269 -2.8658 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9747 2.0307 1.2586 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0231 3.5432 -0.8522 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7871 0.2264 2.3302 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1967 0.2249 -0.0410 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0220 3.7556 -0.6641 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5719 2.7379 -1.0233 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5555 -2.2349 -1.2963 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9442 -1.6435 0.0539 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8374 -3.5710 -1.0946 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3180 -3.4306 -0.1014 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1690 -2.7578 1.1882 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5099 -0.2749 -0.1796 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9839 -2.4791 2.1467 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0289 0.5019 -1.2404 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9421 -0.0097 -2.1065 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4982 0.2487 0.6626 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5389 1.7855 -1.4629 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0095 1.5268 0.4373 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5319 2.2926 -0.6248 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6908 -0.2750 1.6795 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7183 0.5223 0.9634 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6626 3.2298 1.9634 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3794 1.7715 0.4850 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9808 -0.0101 0.7986 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9463 0.7393 0.1261 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3447 2.5209 -0.1873 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6282 2.0048 -0.3669 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4209 -2.3774 -1.9561 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6811 -2.2943 0.5412 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5538 -4.3189 -0.7324 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1292 -2.8627 -0.5714 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8856 -3.4061 1.7098 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6185 -2.0467 3.0861 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5130 -3.4020 2.4057 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1297 -4.8878 -2.1610 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1177 -5.2408 0.6184 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1706 2.3985 -2.2816 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6414 0.0466 2.1810 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9158 3.5979 -0.4729 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9611 3.0917 3.0072 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5936 3.4702 1.9479 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2436 4.0626 1.5574 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3797 2.1763 0.6177 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2437 -0.9888 1.1902 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2335 -0.6589 0.3634 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8071 4.1300 -1.1001 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3965 2.2221 -1.0516 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 18 1 0 0 0 0
2 14 1 0 0 0 0
2 22 1 0 0 0 0
3 16 1 0 0 0 0
3 42 1 0 0 0 0
4 17 1 0 0 0 0
4 43 1 0 0 0 0
5 20 1 0 0 0 0
5 27 1 0 0 0 0
6 23 1 0 0 0 0
6 45 1 0 0 0 0
7 22 2 0 0 0 0
8 25 1 0 0 0 0
8 29 1 0 0 0 0
9 26 1 0 0 0 0
9 46 1 0 0 0 0
10 27 2 0 0 0 0
11 32 1 0 0 0 0
11 52 1 0 0 0 0
12 33 1 0 0 0 0
12 53 1 0 0 0 0
13 34 1 0 0 0 0
13 54 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
14 35 1 0 0 0 0
15 19 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 18 1 0 0 0 0
17 38 1 0 0 0 0
18 20 1 0 0 0 0
18 39 1 0 0 0 0
19 21 1 0 0 0 0
19 23 2 0 0 0 0
20 40 1 0 0 0 0
20 41 1 0 0 0 0
21 22 1 0 0 0 0
21 24 2 0 0 0 0
23 25 1 0 0 0 0
24 26 1 0 0 0 0
24 44 1 0 0 0 0
25 26 2 0 0 0 0
27 28 1 0 0 0 0
28 30 2 0 0 0 0
28 31 1 0 0 0 0
29 47 1 0 0 0 0
29 48 1 0 0 0 0
29 49 1 0 0 0 0
30 33 1 0 0 0 0
30 50 1 0 0 0 0
31 32 2 0 0 0 0
31 51 1 0 0 0 0
32 34 1 0 0 0 0
33 34 2 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3,4,8,10-tetrahydroxy-9-methoxy-6-oxo-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-2-yl)methyl 3,4,5-trihydroxybenzoate
4.2 InChl
InChI=1S/C21H20O13/c1-31-17-10(24)4-7-12(15(17)27)18-19(34-21(7)30)16(28)14(26)11(33-18)5-32-20(29)6-2-8(22)13(25)9(23)3-6/h2-4,11,14,16,18-19,22-28H,5H2,1H3
4.3 InChlKey
CDRRULDABVKKHU-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C=C2C(=C1O)C3C(C(C(C(O3)COC(=O)C4=CC(=C(C(=C4)O)O)O)O)O)OC2=O)O
4.5 lsomeric SMILES
-
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
