3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 51 0 1 0 0 0 0 0999 V2000
-0.4976 -0.4811 0.6138 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4627 2.1356 0.5484 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4913 -2.5980 0.2720 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6765 2.1872 -1.8490 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1554 -0.7170 -2.1074 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4848 1.3873 1.8110 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6918 -0.0626 1.3367 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5676 1.8142 0.8491 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7765 2.1887 1.8025 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9038 -0.2323 0.4516 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1011 0.6912 0.2336 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7049 0.8621 0.1052 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1439 0.7735 -0.6687 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0702 3.0739 0.5739 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2302 -1.4987 -0.0550 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6515 2.0399 -0.9615 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1172 3.1832 -0.3453 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6986 -0.4507 -1.3114 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7855 0.7024 -0.7658 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3220 -1.6614 -0.9085 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0958 -0.5602 -1.2678 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8296 -1.0693 -0.5253 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8815 -2.2941 0.0324 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8937 -3.3259 1.4295 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0453 -2.8471 0.8050 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7178 -3.2407 -0.0988 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0391 1.3952 2.8139 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8030 -0.7064 2.2173 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5756 3.2446 2.0145 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4563 1.8323 2.5875 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6740 3.9581 1.0609 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5239 4.1647 -0.5760 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0625 -0.2320 -2.3232 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8818 -1.1513 -1.5069 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3916 1.5606 -1.0460 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5608 -2.6492 -1.2951 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7076 -0.4344 -0.4101 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1776 1.3616 -1.9344 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0676 -2.6641 2.2835 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8029 -3.8952 1.2128 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0956 -4.0274 1.6874 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2244 -1.6546 -2.3567 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8744 -2.1331 0.8495 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4167 -3.7619 0.3324 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7478 -3.0782 1.8328 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7638 -2.7704 -0.3378 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5562 -3.7631 0.8515 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9341 -3.9948 -0.8627 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 11 1 0 0 0 0
2 9 1 0 0 0 0
2 12 1 0 0 0 0
3 15 1 0 0 0 0
3 24 1 0 0 0 0
4 16 1 0 0 0 0
4 38 1 0 0 0 0
5 21 1 0 0 0 0
5 42 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 27 1 0 0 0 0
7 10 1 0 0 0 0
7 28 1 0 0 0 0
8 11 2 0 0 0 0
8 14 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 12 2 0 0 0 0
10 15 1 0 0 0 0
11 13 1 0 0 0 0
12 19 1 0 0 0 0
13 16 2 0 0 0 0
13 18 1 0 0 0 0
14 17 2 0 0 0 0
14 31 1 0 0 0 0
15 20 2 0 0 0 0
16 17 1 0 0 0 0
17 32 1 0 0 0 0
18 22 1 0 0 0 0
18 33 1 0 0 0 0
18 34 1 0 0 0 0
19 21 2 0 0 0 0
19 35 1 0 0 0 0
20 21 1 0 0 0 0
20 36 1 0 0 0 0
22 23 2 0 0 0 0
22 37 1 0 0 0 0
23 25 1 0 0 0 0
23 26 1 0 0 0 0
24 39 1 0 0 0 0
24 40 1 0 0 0 0
24 41 1 0 0 0 0
25 43 1 0 0 0 0
25 44 1 0 0 0 0
25 45 1 0 0 0 0
26 46 1 0 0 0 0
26 47 1 0 0 0 0
26 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(6aR,11aR)-1-methoxy-10-(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,9-diol
4.2 InChl
InChI=1S/C21H22O5/c1-11(2)4-5-14-16(23)7-6-13-15-10-25-18-9-12(22)8-17(24-3)19(18)21(15)26-20(13)14/h4,6-9,15,21-23H,5,10H2,1-3H3/t15-,21+/m0/s1
4.3 InChlKey
YKTZRMXYANFKQR-YCRPNKLZSA-N
4.4 Canonical SMILES
CC(=CCC1=C(C=CC2=C1OC3C2COC4=C3C(=CC(=C4)O)OC)O)C
4.5 lsomeric SMILES
CC(=CCC1=C(C=CC2=C1O[C@@H]3[C@H]2COC4=C3C(=CC(=C4)O)OC)O)C
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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 甘草 |
Root of Ural Licorice |
Radix Glycyrrhizae |
7. 相关靶点
8. 相关疾病
