3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 61 0 1 0 0 0 0 0999 V2000
-0.6289 3.9011 0.3180 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0741 2.1970 0.3956 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7268 3.1243 -1.5502 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5206 -3.7014 -1.4848 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1018 -3.0705 0.2193 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5552 -1.7867 2.2760 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8466 -0.0041 -1.5331 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9082 -1.3711 0.8747 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9114 1.4893 1.6041 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6912 2.0463 0.7473 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2693 1.9981 -0.7110 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0125 0.5586 -1.1668 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0438 1.3719 0.9385 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1417 -0.3622 -0.7482 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5589 3.5223 1.0388 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0812 0.0119 0.2617 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8289 3.0317 -0.7293 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3137 0.0460 -0.6241 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2541 -1.6191 -1.3748 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1087 -0.8790 0.6242 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2749 -2.4598 -0.9843 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1754 -2.1007 -0.0121 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4888 0.2605 -1.3356 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3331 -0.6386 0.5861 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3468 1.7260 0.5448 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5431 -1.1148 1.0909 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6988 -0.2156 -0.8306 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6789 -4.0837 -0.7156 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7259 -0.9032 0.3827 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9745 1.5329 -0.8023 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7359 -1.0109 3.4591 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5687 1.1928 -1.2499 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2923 -2.6894 0.4908 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0514 1.5347 1.3722 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0716 2.4080 -1.3438 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0551 0.5543 -2.2652 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2148 1.2593 2.0175 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4126 3.7181 2.1049 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3930 4.1296 0.6731 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5531 -1.9249 -2.1450 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8083 -0.6640 1.4223 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4745 0.7736 -2.2935 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4420 -0.8163 1.1792 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4449 -4.9989 -0.1595 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5051 -4.2921 -1.4050 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3692 2.4870 -1.1592 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2493 1.1389 -1.5191 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7898 0.8084 -0.7196 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9204 -0.2896 3.5726 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7263 -1.6880 4.3176 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6981 -0.4897 3.4349 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4583 1.2148 -1.8853 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9561 2.0719 -1.4740 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8858 1.2128 -0.2025 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2527 -2.9168 0.9612 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5536 -3.4211 0.8329 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4108 -2.7554 -0.5953 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 17 1 0 0 0 0
2 13 1 0 0 0 0
2 25 1 0 0 0 0
3 17 2 0 0 0 0
4 21 1 0 0 0 0
4 28 1 0 0 0 0
5 22 1 0 0 0 0
5 28 1 0 0 0 0
6 26 1 0 0 0 0
6 31 1 0 0 0 0
7 27 1 0 0 0 0
7 32 1 0 0 0 0
8 29 1 0 0 0 0
8 33 1 0 0 0 0
9 25 2 0 0 0 0
10 11 1 0 0 0 0
10 13 1 0 0 0 0
10 15 1 0 0 0 0
10 34 1 0 0 0 0
11 12 1 0 0 0 0
11 17 1 0 0 0 0
11 35 1 0 0 0 0
12 14 1 0 0 0 0
12 18 1 0 0 0 0
12 36 1 0 0 0 0
13 16 1 0 0 0 0
13 37 1 0 0 0 0
14 16 1 0 0 0 0
14 19 2 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
16 20 2 0 0 0 0
18 23 2 0 0 0 0
18 24 1 0 0 0 0
19 21 1 0 0 0 0
19 40 1 0 0 0 0
20 22 1 0 0 0 0
20 41 1 0 0 0 0
21 22 2 0 0 0 0
23 27 1 0 0 0 0
23 42 1 0 0 0 0
24 26 2 0 0 0 0
24 43 1 0 0 0 0
25 30 1 0 0 0 0
26 29 1 0 0 0 0
27 29 2 0 0 0 0
28 44 1 0 0 0 0
28 45 1 0 0 0 0
30 46 1 0 0 0 0
30 47 1 0 0 0 0
30 48 1 0 0 0 0
31 49 1 0 0 0 0
31 50 1 0 0 0 0
31 51 1 0 0 0 0
32 52 1 0 0 0 0
32 53 1 0 0 0 0
32 54 1 0 0 0 0
33 55 1 0 0 0 0
33 56 1 0 0 0 0
33 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(5S,5aR,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl] acetate
4.2 InChl
InChI=1S/C24H24O9/c1-11(25)33-22-14-8-17-16(31-10-32-17)7-13(14)20(21-15(22)9-30-24(21)26)12-5-18(27-2)23(29-4)19(6-12)28-3/h5-8,15,20-22H,9-10H2,1-4H3/t15-,20+,21-,22+/m0/s1
4.3 InChlKey
SASVNKPCTLROPQ-QWIYEXKTSA-N
4.4 Canonical SMILES
CC(=O)OC1C2COC(=O)C2C(C3=CC4=C(C=C13)OCO4)C5=CC(=C(C(=C5)OC)OC)OC
4.5 lsomeric SMILES
CC(=O)O[C@H]1[C@H]2COC(=O)[C@@H]2[C@@H](C3=CC4=C(C=C13)OCO4)C5=CC(=C(C(=C5)OC)OC)OC
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
