3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 47 0 1 0 0 0 0 0999 V2000
-0.4816 0.1150 1.5411 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9342 2.2492 -0.7443 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3517 0.3585 -1.3319 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7646 -1.4692 -1.5216 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2835 2.3713 1.0795 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6898 0.9744 1.5829 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9334 2.0099 0.3025 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4009 3.0564 0.3095 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3254 0.7245 0.6469 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8008 0.3495 0.7728 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3471 1.0088 -0.3346 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4642 0.1396 0.1276 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6818 2.7599 -0.5876 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2873 -0.9211 1.1133 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2209 0.8831 -0.7790 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8618 -1.2419 0.5182 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8315 2.1844 -1.1356 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3294 0.3924 -1.1133 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2833 -1.5278 0.3472 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8000 -0.8734 -0.7687 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2748 -2.3021 -0.3824 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4851 -3.3383 -0.0411 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9343 -4.3603 -0.9946 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0744 -3.5429 1.3930 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0359 2.9965 1.9231 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0250 1.0457 2.6257 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0404 3.9845 -0.1475 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2206 3.3343 0.9851 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3963 3.7721 -0.8522 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8835 -1.4502 1.9731 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6151 -1.3979 1.5725 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9537 -1.3501 0.5133 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4312 2.7573 -1.8386 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7351 0.9024 -1.9838 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6413 -2.5148 0.6278 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5447 -2.2113 -1.4343 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3384 -0.6101 -1.2886 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9701 -2.3397 -1.1393 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2795 -4.1825 -2.0184 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1600 -4.3282 -1.0006 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2553 -5.3655 -0.7031 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0666 -2.6326 1.9945 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7300 -4.2781 1.8706 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0493 -3.9292 1.4374 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 9 1 0 0 0 0
2 8 1 0 0 0 0
2 11 1 0 0 0 0
3 15 1 0 0 0 0
3 37 1 0 0 0 0
4 20 1 0 0 0 0
4 38 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
5 25 1 0 0 0 0
6 10 1 0 0 0 0
6 26 1 0 0 0 0
7 9 2 0 0 0 0
7 13 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 12 1 0 0 0 0
10 11 2 0 0 0 0
10 14 1 0 0 0 0
11 18 1 0 0 0 0
12 15 2 0 0 0 0
12 16 1 0 0 0 0
13 17 2 0 0 0 0
13 29 1 0 0 0 0
14 19 2 0 0 0 0
14 30 1 0 0 0 0
15 17 1 0 0 0 0
16 21 1 0 0 0 0
16 31 1 0 0 0 0
16 32 1 0 0 0 0
17 33 1 0 0 0 0
18 20 2 0 0 0 0
18 34 1 0 0 0 0
19 20 1 0 0 0 0
19 35 1 0 0 0 0
21 22 2 0 0 0 0
21 36 1 0 0 0 0
22 23 1 0 0 0 0
22 24 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
24 42 1 0 0 0 0
24 43 1 0 0 0 0
24 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(6aR,11aR)-10-(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,9-diol
4.2 InChl
InChI=1S/C20H20O4/c1-11(2)3-5-14-17(22)8-7-13-16-10-23-18-9-12(21)4-6-15(18)20(16)24-19(13)14/h3-4,6-9,16,20-22H,5,10H2,1-2H3/t16-,20-/m0/s1
4.3 InChlKey
OFWYIUYVHYPQNX-JXFKEZNVSA-N
4.4 Canonical SMILES
CC(=CCC1=C(C=CC2=C1OC3C2COC4=C3C=CC(=C4)O)O)C
4.5 lsomeric SMILES
CC(=CCC1=C(C=CC2=C1O[C@@H]3[C@H]2COC4=C3C=CC(=C4)O)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 |
| 海桐皮 |
bark of Oriental Variegated Coralbean |
Cortex erythrie |
| 绿豆 |
mung bean |
Semen Phaseoli Radiati |
| 牵牛子 |
Pharbitis seed |
Semen Pharbitidis |
7. 相关靶点
8. 相关疾病
