3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 41 0 1 0 0 0 0 0999 V2000
0.3066 0.5499 1.0795 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0652 -0.6766 -1.6821 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6406 -1.6348 0.9029 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4379 -2.9436 0.7764 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6901 2.2180 -0.9688 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8299 1.5087 -0.2469 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4441 -0.6952 1.0679 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9080 -0.4263 0.6522 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2516 -1.7002 0.1147 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5334 0.6937 1.5061 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5177 -1.9005 -1.1921 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5600 -1.0130 -0.0612 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9940 -0.0978 -0.8268 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5091 0.2499 0.5027 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9153 1.0909 0.9989 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8665 0.7830 -1.3346 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8756 1.4428 -0.4703 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7114 -1.4543 -0.6940 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5824 1.1196 0.4532 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8125 -0.5962 -0.7489 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7476 0.6846 -0.1794 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7014 2.7976 0.3506 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4257 -1.0812 2.0978 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8976 1.5882 1.4937 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6223 0.3733 2.5514 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3191 -2.6431 -1.0811 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1411 -2.3035 -1.9706 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2673 1.9646 1.5582 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6359 0.2779 1.1382 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8795 1.0246 -2.3918 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5871 -1.8290 1.8542 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1315 -2.8423 1.4505 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7618 -2.4411 -1.1421 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4601 2.0936 0.9108 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7236 -0.9265 -1.2414 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6540 3.3177 0.2056 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5378 2.7259 1.4313 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9312 3.3969 -0.1468 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 14 1 0 0 0 0
2 11 1 0 0 0 0
2 13 1 0 0 0 0
3 8 1 0 0 0 0
3 31 1 0 0 0 0
4 9 1 0 0 0 0
4 32 1 0 0 0 0
5 17 2 0 0 0 0
6 21 1 0 0 0 0
6 22 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 23 1 0 0 0 0
8 10 1 0 0 0 0
8 13 1 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
10 15 1 0 0 0 0
10 24 1 0 0 0 0
10 25 1 0 0 0 0
11 26 1 0 0 0 0
11 27 1 0 0 0 0
12 14 2 0 0 0 0
12 18 1 0 0 0 0
13 16 2 0 0 0 0
14 19 1 0 0 0 0
15 17 1 0 0 0 0
15 28 1 0 0 0 0
15 29 1 0 0 0 0
16 17 1 0 0 0 0
16 30 1 0 0 0 0
18 20 2 0 0 0 0
18 33 1 0 0 0 0
19 21 2 0 0 0 0
19 34 1 0 0 0 0
20 21 1 0 0 0 0
20 35 1 0 0 0 0
22 36 1 0 0 0 0
22 37 1 0 0 0 0
22 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(6aS,11aR,11bS)-6a,11b-dihydroxy-9-methoxy-1,2,6,11a-tetrahydro-[1]benzofuro[3,2-c]chromen-3-one
4.2 InChl
InChI=1S/C16H16O6/c1-20-10-2-3-11-12(7-10)22-14-15(18)5-4-9(17)6-13(15)21-8-16(11,14)19/h2-3,6-7,14,18-19H,4-5,8H2,1H3/t14-,15+,16+/m0/s1
4.3 InChlKey
KWUKOIDTQSGINV-ARFHVFGLSA-N
4.4 Canonical SMILES
COC1=CC2=C(C=C1)C3(COC4=CC(=O)CCC4(C3O2)O)O
4.5 lsomeric SMILES
COC1=CC2=C(C=C1)[C@@]3(COC4=CC(=O)CC[C@@]4([C@@H]3O2)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
