3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 50 0 1 0 0 0 0 0999 V2000
-0.1321 -0.0191 -0.5423 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4425 -2.1208 1.1929 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2602 -1.0324 0.0443 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6419 -0.4826 1.3678 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9415 -1.8400 -1.0386 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6770 2.0451 0.5201 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8389 1.8385 0.5905 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0866 1.0627 -0.5852 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9035 0.3126 0.4042 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1609 3.4682 0.2828 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6160 2.6304 -0.4679 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4900 0.5266 -0.4382 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2466 -0.2596 0.0227 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7269 -0.5957 0.3619 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5536 1.1604 -1.1081 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3420 -0.1088 0.8769 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4012 -0.9424 -1.1864 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0262 -1.0486 0.4652 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8601 0.6814 -0.9863 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0641 -0.4273 -0.1906 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5839 -0.6372 0.5240 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6428 -1.4708 -1.5392 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7341 -1.3183 -0.6840 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8590 -2.1041 0.9219 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4467 0.6817 1.1918 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0954 1.7110 1.4810 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2271 2.1250 1.5754 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9756 1.5153 -1.5786 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6037 -0.1743 1.3431 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8921 3.8328 -0.7138 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2507 3.5260 0.3704 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7322 4.1495 1.0249 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6916 2.4422 -0.3943 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3006 2.3783 -1.4854 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4802 3.7076 -0.3272 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9300 -1.1000 0.8975 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3669 2.0333 -1.7291 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2300 0.4178 1.8216 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5737 -1.0764 -1.8770 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6805 1.1679 -1.5014 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7540 -1.9997 -2.4819 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3967 -2.0001 1.8715 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1394 -3.0585 0.4614 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5724 -1.6786 -0.3161 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2668 0.6435 1.9140 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8570 1.5847 1.3791 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8700 0.7130 0.1829 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 9 1 0 0 0 0
2 18 1 0 0 0 0
2 24 1 0 0 0 0
3 20 1 0 0 0 0
3 24 1 0 0 0 0
4 21 1 0 0 0 0
4 25 1 0 0 0 0
5 23 1 0 0 0 0
5 44 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 10 1 0 0 0 0
6 26 1 0 0 0 0
7 9 1 0 0 0 0
7 11 1 0 0 0 0
7 27 1 0 0 0 0
8 12 1 0 0 0 0
8 28 1 0 0 0 0
9 13 1 0 0 0 0
9 29 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 14 2 0 0 0 0
12 15 1 0 0 0 0
13 16 2 0 0 0 0
13 17 1 0 0 0 0
14 18 1 0 0 0 0
14 36 1 0 0 0 0
15 19 2 0 0 0 0
15 37 1 0 0 0 0
16 21 1 0 0 0 0
16 38 1 0 0 0 0
17 22 2 0 0 0 0
17 39 1 0 0 0 0
18 20 2 0 0 0 0
19 20 1 0 0 0 0
19 40 1 0 0 0 0
21 23 2 0 0 0 0
22 23 1 0 0 0 0
22 41 1 0 0 0 0
24 42 1 0 0 0 0
24 43 1 0 0 0 0
25 45 1 0 0 0 0
25 46 1 0 0 0 0
25 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[(2R,3S,4R,5R)-5-(1,3-benzodioxol-5-yl)-3,4-dimethyloxolan-2-yl]-2-methoxyphenol
4.2 InChl
InChI=1S/C20H22O5/c1-11-12(2)20(14-5-7-16-18(9-14)24-10-23-16)25-19(11)13-4-6-15(21)17(8-13)22-3/h4-9,11-12,19-21H,10H2,1-3H3/t11-,12+,19+,20+/m0/s1
4.3 InChlKey
JPDORDSJPIKURD-OCBHBYCGSA-N
4.4 Canonical SMILES
CC1C(C(OC1C2=CC3=C(C=C2)OCO3)C4=CC(=C(C=C4)O)OC)C
4.5 lsomeric SMILES
C[C@@H]1[C@@H]([C@@H](O[C@H]1C2=CC3=C(C=C2)OCO3)C4=CC(=C(C=C4)O)OC)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 |
| 蜂巢草 |
Rough Leucas |
Leucas aspera |
| 凤尾草 |
all - grass of Chinese Brake |
Herba Pteridis multifidae |
| 海风藤 |
stem of Kadsura Pepper |
Caulis Piperis Kadsurae；Caulis Piperis futokadsura |
7. 相关靶点
8. 相关疾病
