3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 56 0 1 0 0 0 0 0999 V2000
-0.9884 3.7775 -1.2744 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2706 2.2055 0.4490 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5763 2.1835 -1.7663 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5062 -3.7146 0.5972 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5734 -2.8303 -0.2663 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3961 0.3033 1.9725 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7130 -1.7071 -2.0353 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8278 -1.1799 -0.3266 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9393 2.7593 0.5944 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5196 2.2380 0.4390 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3621 0.7700 0.8758 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9892 1.8559 -0.0855 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5279 -0.1498 0.5322 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8276 4.0798 -0.1505 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7704 0.3725 0.0945 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2296 2.6661 -0.9898 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0352 0.2439 0.5525 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4090 -1.5397 0.7570 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8290 -0.5065 -0.2209 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4748 -2.3616 0.4578 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6513 -1.8589 -0.0291 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2414 -0.4993 -0.6050 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0904 0.5133 1.4176 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3666 0.0340 1.1218 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5175 -0.9788 -0.9007 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5801 -0.7122 -0.0373 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8392 -4.0065 0.1307 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1364 1.4991 1.7358 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0593 -0.9866 -3.2164 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1677 -2.4699 0.1763 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2050 2.9268 1.6450 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1623 2.8476 1.0520 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4177 0.7968 1.9772 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0284 2.0409 -1.1669 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7871 4.4657 -0.5061 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3360 4.8550 0.4479 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4997 -1.9729 1.1625 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7758 -0.1309 -0.5973 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4423 3.1359 0.2264 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4325 -0.6995 -1.3025 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9296 1.0955 2.3213 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7706 -4.6844 -0.7280 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3899 -4.5099 0.9337 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6010 1.4752 0.7450 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9248 1.5689 2.4902 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4871 2.3759 1.8254 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1855 -1.7047 -4.0312 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0012 -0.4469 -3.0763 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2618 -0.2870 -3.4862 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1894 -2.7011 -0.1370 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4962 -3.2319 -0.2318 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1267 -2.4803 1.2701 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 16 1 0 0 0 0
2 12 1 0 0 0 0
2 39 1 0 0 0 0
3 16 2 0 0 0 0
4 20 1 0 0 0 0
4 27 1 0 0 0 0
5 21 1 0 0 0 0
5 27 1 0 0 0 0
6 24 1 0 0 0 0
6 28 1 0 0 0 0
7 25 1 0 0 0 0
7 29 1 0 0 0 0
8 26 1 0 0 0 0
8 30 1 0 0 0 0
9 10 1 0 0 0 0
9 12 1 0 0 0 0
9 14 1 0 0 0 0
9 31 1 0 0 0 0
10 11 1 0 0 0 0
10 16 1 0 0 0 0
10 32 1 0 0 0 0
11 13 1 0 0 0 0
11 17 1 0 0 0 0
11 33 1 0 0 0 0
12 15 1 0 0 0 0
12 34 1 0 0 0 0
13 15 1 0 0 0 0
13 18 2 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 19 2 0 0 0 0
17 22 2 0 0 0 0
17 23 1 0 0 0 0
18 20 1 0 0 0 0
18 37 1 0 0 0 0
19 21 1 0 0 0 0
19 38 1 0 0 0 0
20 21 2 0 0 0 0
22 25 1 0 0 0 0
22 40 1 0 0 0 0
23 24 2 0 0 0 0
23 41 1 0 0 0 0
24 26 1 0 0 0 0
25 26 2 0 0 0 0
27 42 1 0 0 0 0
27 43 1 0 0 0 0
28 44 1 0 0 0 0
28 45 1 0 0 0 0
28 46 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 50 1 0 0 0 0
30 51 1 0 0 0 0
30 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(5S,5aS,8aR,9R)-5-hydroxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one
4.2 InChl
InChI=1S/C22H22O8/c1-25-16-4-10(5-17(26-2)21(16)27-3)18-11-6-14-15(30-9-29-14)7-12(11)20(23)13-8-28-22(24)19(13)18/h4-7,13,18-20,23H,8-9H2,1-3H3/t13-,18-,19+,20-/m1/s1
4.3 InChlKey
YJGVMLPVUAXIQN-NWTFUFRBSA-N
4.4 Canonical SMILES
COC1=CC(=CC(=C1OC)OC)C2C3C(COC3=O)C(C4=CC5=C(C=C24)OCO5)O
4.5 lsomeric SMILES
COC1=CC(=CC(=C1OC)OC)[C@H]2[C@@H]3[C@@H](COC3=O)[C@@H](C4=CC5=C(C=C24)OCO5)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
