3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 44 0 1 0 0 0 0 0999 V2000
0.5892 -1.0935 -0.7747 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0496 0.9161 1.2110 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5180 0.7097 -1.6063 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4432 2.8752 -0.0744 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5635 -2.1833 1.4283 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1890 -0.9986 0.6401 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2440 -0.0245 -1.3008 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7129 -0.2388 -0.8946 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3105 1.3359 -0.8150 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4769 1.9197 0.3675 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2023 -1.6516 -1.2650 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9031 0.0213 0.5840 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6828 0.9045 -0.4332 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7585 -0.4778 -0.4215 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6184 -1.8993 -0.7558 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7949 -0.6394 1.3351 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7146 -1.6332 0.7288 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7834 1.6743 -0.0960 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9129 -1.1459 -0.0605 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9655 1.0212 0.2621 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0290 -0.3811 0.2819 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1701 3.4139 1.0180 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1908 -2.4248 0.6409 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1546 -0.0699 -2.3964 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3460 2.0502 -1.6459 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2233 2.4782 1.0022 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5398 -2.4155 -0.8382 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1944 -1.7837 -2.3539 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8888 -2.9446 -0.9405 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3439 -1.2593 -1.2692 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8855 -0.4588 2.4006 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3998 0.5491 -2.5581 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7333 2.7579 -0.1018 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8892 -2.2287 -0.0665 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8398 1.6083 0.5317 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7906 4.2313 0.6395 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4969 3.8218 1.7786 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8368 2.6686 1.4604 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0201 -2.8283 -0.3630 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4853 -2.8278 1.3754 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1911 -2.7468 0.9488 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 10 1 0 0 0 0
2 12 1 0 0 0 0
3 8 1 0 0 0 0
3 32 1 0 0 0 0
4 10 1 0 0 0 0
4 22 1 0 0 0 0
5 17 2 0 0 0 0
6 21 1 0 0 0 0
6 23 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 24 1 0 0 0 0
8 11 1 0 0 0 0
8 12 1 0 0 0 0
9 10 1 0 0 0 0
9 13 1 0 0 0 0
9 25 1 0 0 0 0
10 26 1 0 0 0 0
11 15 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
12 16 2 0 0 0 0
13 14 2 0 0 0 0
13 18 1 0 0 0 0
14 19 1 0 0 0 0
15 17 1 0 0 0 0
15 29 1 0 0 0 0
15 30 1 0 0 0 0
16 17 1 0 0 0 0
16 31 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
23 39 1 0 0 0 0
23 40 1 0 0 0 0
23 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(6S,6aS,11aR,11bS)-11b-hydroxy-6,9-dimethoxy-2,6,6a,11a-tetrahydro-1H-[1]benzofuro[3,2-c]chromen-3-one
4.2 InChl
InChI=1S/C17H18O6/c1-20-10-3-4-11-12(8-10)22-15-14(11)16(21-2)23-13-7-9(18)5-6-17(13,15)19/h3-4,7-8,14-16,19H,5-6H2,1-2H3/t14-,15+,16-,17+/m0/s1
4.3 InChlKey
JZXNRGRYFYPZDM-VVLHAWIVSA-N
4.4 Canonical SMILES
CO[C@@H]1[C@@H]2[C@H]([C@]3(CCC(=O)C=C3O1)O)OC4=C2C=CC(=C4)OC
4.5 lsomeric SMILES
-
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
