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
-0.9704 0.4151 0.6836 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8643 2.5892 1.1201 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3632 -0.2697 1.1913 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2034 -1.0955 -1.6903 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8086 1.6312 -0.8741 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3597 1.8754 -0.2061 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1987 -4.3567 0.3429 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9797 -4.6162 -0.2759 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1249 1.5978 -2.3594 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7080 -2.4217 1.0759 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1989 -0.3425 0.3867 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9572 -0.4494 1.2709 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6201 1.5763 0.1511 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3367 -1.4840 -0.6280 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3803 -1.8616 1.3141 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9735 1.0211 -0.2168 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0314 -2.4002 -0.0831 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9859 -1.9271 -1.1873 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8679 2.1135 -1.0658 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4133 2.8430 -0.6531 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1015 3.8693 0.4496 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6671 3.2043 1.5965 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0224 -3.8989 -0.0267 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3529 4.5676 0.9765 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1533 1.3322 -1.1677 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0902 0.3439 -0.5760 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3405 0.1331 -1.1574 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7196 -0.3745 0.5608 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2200 -0.7961 -0.6024 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5991 -1.3040 1.1159 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8493 -1.5148 0.5342 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1436 -0.1021 2.2948 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8243 -2.3403 -0.1461 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0936 -2.5247 1.8207 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4660 -1.8669 1.9216 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0234 -2.0717 -0.3700 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5289 -1.0813 -1.7183 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1327 -2.6881 -1.9643 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5053 2.8277 -1.6025 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6357 1.2922 -1.7537 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8133 3.3927 -1.5153 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5552 4.6309 0.0069 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0568 2.4583 2.1196 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9628 3.9562 2.3361 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2253 0.3999 1.8828 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7398 -0.4369 -2.2348 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0296 3.8629 1.4712 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0865 5.3431 1.7024 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9009 5.0475 0.1590 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2248 -5.3363 0.3871 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6451 0.6870 -2.0416 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7491 -0.2391 1.0294 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1929 -0.9556 -1.0594 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2972 -1.8595 1.9998 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2893 -2.8251 1.8557 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 13 1 0 0 0 0
2 22 1 0 0 0 0
3 11 1 0 0 0 0
3 45 1 0 0 0 0
4 14 1 0 0 0 0
4 46 1 0 0 0 0
5 16 2 0 0 0 0
6 20 1 0 0 0 0
6 25 1 0 0 0 0
7 23 1 0 0 0 0
7 50 1 0 0 0 0
8 23 2 0 0 0 0
9 25 2 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 14 1 0 0 0 0
11 16 1 0 0 0 0
12 15 1 0 0 0 0
12 32 1 0 0 0 0
13 16 1 0 0 0 0
13 19 1 0 0 0 0
14 18 1 0 0 0 0
14 33 1 0 0 0 0
15 17 1 0 0 0 0
15 34 1 0 0 0 0
15 35 1 0 0 0 0
17 18 1 0 0 0 0
17 23 1 0 0 0 0
17 36 1 0 0 0 0
18 37 1 0 0 0 0
18 38 1 0 0 0 0
19 20 1 0 0 0 0
19 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 24 1 0 0 0 0
21 42 1 0 0 0 0
22 43 1 0 0 0 0
22 44 1 0 0 0 0
24 47 1 0 0 0 0
24 48 1 0 0 0 0
24 49 1 0 0 0 0
25 26 1 0 0 0 0
26 27 2 0 0 0 0
26 28 1 0 0 0 0
27 29 1 0 0 0 0
27 51 1 0 0 0 0
28 30 2 0 0 0 0
28 52 1 0 0 0 0
29 31 2 0 0 0 0
29 53 1 0 0 0 0
30 31 1 0 0 0 0
30 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,3aR,4S,4'S,5'R,6S,7aR)-3a,4-dihydroxy-4'-(4-hydroxybenzoyl)oxy-5'-methyl-3-oxospiro[5,6,7,7a-tetrahydro-4H-1-benzofuran-2,2'-oxane]-6-carboxylic acid
4.2 InChl
InChI=1S/C21H24O10/c1-10-9-29-20(8-14(10)30-18(26)11-2-4-13(22)5-3-11)19(27)21(28)15(23)6-12(17(24)25)7-16(21)31-20/h2-5,10,12,14-16,22-23,28H,6-9H2,1H3,(H,24,25)/t10-,12+,14+,15+,16-,20+,21-/m1/s1
4.3 InChlKey
ABMLTSFSLUQUFY-XUAJAPSHSA-N
4.4 Canonical SMILES
CC1COC2(CC1OC(=O)C3=CC=C(C=C3)O)C(=O)C4(C(CC(CC4O2)C(=O)O)O)O
4.5 lsomeric SMILES
C[C@@H]1CO[C@]2(C[C@@H]1OC(=O)C3=CC=C(C=C3)O)C(=O)[C@]4([C@H](C[C@@H](C[C@H]4O2)C(=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
