3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 42 0 1 0 0 0 0 0999 V2000
1.6118 0.6987 0.0043 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2197 -1.1672 -0.1521 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8767 -1.4733 -1.2166 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5005 -2.8424 -0.1396 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2536 1.0778 0.0894 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9172 1.2113 -0.8518 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7424 3.2662 0.9773 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1390 0.8355 -1.3318 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9639 -0.9277 -0.2627 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5608 -1.4714 -0.5321 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0012 0.5953 -0.3901 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5043 -0.7000 0.2588 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8696 1.2357 0.4173 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8200 -0.4900 0.5365 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6671 0.2654 -0.5065 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0037 0.6700 0.0993 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8144 2.7462 0.2124 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7042 -0.5305 0.6079 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6232 -1.4791 1.3549 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9668 -1.4982 1.3691 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9639 -0.5768 0.1904 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1137 0.5546 -0.7345 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3191 -1.2487 0.7243 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3404 -1.4390 -1.6057 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9257 0.8744 -1.4482 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6111 -0.8960 1.3348 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9939 1.0435 1.4918 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4267 0.2419 1.2564 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1276 1.1488 -0.8700 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8194 -0.3528 -1.4029 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8539 1.4111 0.8946 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6309 3.0019 -0.8365 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7380 3.2333 0.5377 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0769 -2.2107 1.9439 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5041 -2.2600 1.9229 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7540 -1.0987 -1.0272 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6938 -2.8925 0.8121 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3264 0.8412 1.0298 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7093 -1.3316 0.3718 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9286 2.8215 0.6840 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 13 1 0 0 0 0
2 12 1 0 0 0 0
2 14 1 0 0 0 0
3 9 1 0 0 0 0
3 36 1 0 0 0 0
4 10 1 0 0 0 0
4 37 1 0 0 0 0
5 11 1 0 0 0 0
5 38 1 0 0 0 0
6 16 1 0 0 0 0
6 22 1 0 0 0 0
7 17 1 0 0 0 0
7 40 1 0 0 0 0
8 22 2 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 23 1 0 0 0 0
10 12 1 0 0 0 0
10 24 1 0 0 0 0
11 13 1 0 0 0 0
11 25 1 0 0 0 0
12 26 1 0 0 0 0
13 17 1 0 0 0 0
13 27 1 0 0 0 0
14 15 1 0 0 0 0
14 19 1 0 0 0 0
14 28 1 0 0 0 0
15 16 1 0 0 0 0
15 29 1 0 0 0 0
15 30 1 0 0 0 0
16 18 1 0 0 0 0
16 31 1 0 0 0 0
17 32 1 0 0 0 0
17 33 1 0 0 0 0
18 20 1 0 0 0 0
18 21 2 0 0 0 0
19 20 2 0 0 0 0
19 34 1 0 0 0 0
20 35 1 0 0 0 0
21 22 1 0 0 0 0
21 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(6S,7aR)-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,7a-dihydro-6H-1-benzofuran-2-one
4.2 InChl
InChI=1S/C14H18O8/c15-5-9-11(17)12(18)13(19)14(22-9)20-7-2-1-6-3-10(16)21-8(6)4-7/h1-3,7-9,11-15,17-19H,4-5H2/t7-,8-,9-,11-,12+,13-,14-/m1/s1
4.3 InChlKey
NTDAFPROCLCPBL-ALLBUJQBSA-N
4.4 Canonical SMILES
C1C(C=CC2=CC(=O)OC21)OC3C(C(C(C(O3)CO)O)O)O
4.5 lsomeric SMILES
C1[C@@H](C=CC2=CC(=O)O[C@@H]21)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)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
