3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 56 0 1 0 0 0 0 0999 V2000
1.1300 0.0421 -0.3650 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3587 -0.6412 -0.2656 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8086 -1.9033 0.2867 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9492 2.7084 0.1123 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4736 2.8290 1.6267 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4804 1.1607 0.3836 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3318 -2.0844 1.0437 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3626 0.9408 -0.8905 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0806 2.3396 -1.4701 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8112 -1.0155 -1.2742 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6405 -1.4175 -1.0712 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4868 0.4591 -0.5141 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7460 1.5849 0.4869 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2201 1.9898 0.4990 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1294 0.7655 0.6068 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7359 -0.2956 -0.4235 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6130 -0.2509 -1.3044 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0512 -0.5113 -2.6996 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7491 -2.1826 -0.9592 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5953 -0.5458 -0.2390 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0618 -1.4731 0.6401 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5526 -1.5734 -0.2582 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8455 -0.0108 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7422 -1.8898 1.7700 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5695 -0.4135 1.1249 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0127 -1.3552 2.0085 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8838 0.1665 1.3467 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6170 1.5097 -0.6956 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3730 1.0678 0.4914 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9033 -2.2515 -1.7387 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6572 0.8650 -1.5174 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4247 1.2893 1.4927 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4646 2.5840 -0.3901 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0653 0.3782 1.6300 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9005 0.0741 -1.4443 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0453 -0.2858 -2.3086 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1683 0.7338 -1.1299 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1104 -0.4870 -2.9786 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5694 -1.1741 -3.4281 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6536 0.4992 -2.8469 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9319 -2.3266 0.1124 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6740 -2.1983 -1.5466 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2653 -3.1150 -1.2864 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6239 -1.4095 -0.4107 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2141 -2.3350 -0.9676 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2236 2.9909 -0.7768 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4189 3.0575 1.6130 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5442 1.5161 -0.5192 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3098 -2.6122 2.4536 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5622 -1.6763 2.8905 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9234 -1.6118 1.6532 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4566 -0.1430 2.2138 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3526 1.5053 0.6502 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 12 1 0 0 0 0
2 12 1 0 0 0 0
2 16 1 0 0 0 0
3 11 1 0 0 0 0
3 21 1 0 0 0 0
4 13 1 0 0 0 0
4 46 1 0 0 0 0
5 14 1 0 0 0 0
5 47 1 0 0 0 0
6 15 1 0 0 0 0
6 48 1 0 0 0 0
7 22 1 0 0 0 0
7 51 1 0 0 0 0
8 23 1 0 0 0 0
8 28 1 0 0 0 0
9 28 2 0 0 0 0
10 11 1 0 0 0 0
10 18 1 0 0 0 0
10 19 1 0 0 0 0
11 17 1 0 0 0 0
11 30 1 0 0 0 0
12 13 1 0 0 0 0
12 31 1 0 0 0 0
13 14 1 0 0 0 0
13 32 1 0 0 0 0
14 15 1 0 0 0 0
14 33 1 0 0 0 0
15 16 1 0 0 0 0
15 34 1 0 0 0 0
16 22 1 0 0 0 0
16 35 1 0 0 0 0
17 20 1 0 0 0 0
17 36 1 0 0 0 0
17 37 1 0 0 0 0
18 38 1 0 0 0 0
18 39 1 0 0 0 0
18 40 1 0 0 0 0
19 41 1 0 0 0 0
19 42 1 0 0 0 0
19 43 1 0 0 0 0
20 21 2 0 0 0 0
20 23 1 0 0 0 0
21 24 1 0 0 0 0
22 44 1 0 0 0 0
22 45 1 0 0 0 0
23 25 2 0 0 0 0
24 26 2 0 0 0 0
24 49 1 0 0 0 0
25 26 1 0 0 0 0
25 27 1 0 0 0 0
26 50 1 0 0 0 0
27 29 2 0 0 0 0
27 52 1 0 0 0 0
28 29 1 0 0 0 0
29 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(8S)-8-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-8,9-dihydrofuro[2,3-h]chromen-2-one
4.2 InChl
InChI=1S/C20H24O9/c1-20(2,29-19-17(25)16(24)15(23)12(8-21)27-19)13-7-10-11(26-13)5-3-9-4-6-14(22)28-18(9)10/h3-6,12-13,15-17,19,21,23-25H,7-8H2,1-2H3/t12-,13+,15-,16+,17-,19+/m1/s1
4.3 InChlKey
UCJHITBUIWHISE-GGECFJTPSA-N
4.4 Canonical SMILES
CC(C)(C1CC2=C(O1)C=CC3=C2OC(=O)C=C3)OC4C(C(C(C(O4)CO)O)O)O
4.5 lsomeric SMILES
CC(C)([C@@H]1CC2=C(O1)C=CC3=C2OC(=O)C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)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
