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
0.7267 -0.1443 -1.6825 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0166 1.4995 1.4301 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2258 2.9450 -1.1214 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4952 -2.0206 0.6542 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8353 -1.2682 0.9746 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6276 1.8971 -0.3627 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1453 0.9621 -1.3154 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6997 0.9706 0.0893 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2684 2.4868 0.7188 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4131 0.4089 -0.7094 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7076 -0.1525 -0.7242 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7672 0.6942 0.6145 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6303 1.1094 1.1053 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2436 -0.4299 -1.4669 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6324 -1.1671 -0.5677 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9054 0.1188 1.1846 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5690 0.0908 1.2896 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5710 -1.0396 0.4569 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3921 -0.9877 -0.9039 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7196 -0.7175 0.4229 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4457 -3.1433 -0.2242 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6245 -2.1124 0.1374 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4083 1.4891 -2.2421 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3302 3.0385 1.4535 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9642 3.2247 0.2958 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6426 1.9873 1.7420 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5118 3.4844 -1.5023 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9924 -0.6606 -2.4995 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5742 -2.0092 -1.2462 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1634 0.3301 2.2195 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3064 0.1816 2.0832 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9800 -1.6272 -1.5534 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2506 -3.8230 0.0742 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6419 -2.8519 -1.2616 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5058 -3.6956 -0.1190 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4708 -2.4625 0.7376 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0670 -3.0009 -0.1779 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0415 -1.5606 -0.7119 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 6 1 0 0 0 0
3 27 1 0 0 0 0
4 18 1 0 0 0 0
4 21 1 0 0 0 0
5 20 1 0 0 0 0
5 22 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
7 10 1 0 0 0 0
7 23 1 0 0 0 0
8 11 2 0 0 0 0
8 13 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
10 12 2 0 0 0 0
10 14 1 0 0 0 0
11 15 1 0 0 0 0
12 16 1 0 0 0 0
13 17 2 0 0 0 0
13 26 1 0 0 0 0
14 19 2 0 0 0 0
14 28 1 0 0 0 0
15 18 2 0 0 0 0
15 29 1 0 0 0 0
16 20 2 0 0 0 0
16 30 1 0 0 0 0
17 18 1 0 0 0 0
17 31 1 0 0 0 0
19 20 1 0 0 0 0
19 32 1 0 0 0 0
21 33 1 0 0 0 0
21 34 1 0 0 0 0
21 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,11aS)-3,9-dimethoxy-6,11a-dihydro-[1]benzofuro[3,2-c]chromen-6a-ol
4.2 InChl
InChI=1S/C17H16O5/c1-19-10-3-5-12-14(7-10)21-9-17(18)13-6-4-11(20-2)8-15(13)22-16(12)17/h3-8,16,18H,9H2,1-2H3/t16-,17+/m0/s1
4.3 InChlKey
VVPGAJNPGZZNBM-DLBZAZTESA-N
4.4 Canonical SMILES
COC1=CC2=C(C=C1)C3C(CO2)(C4=C(O3)C=C(C=C4)OC)O
4.5 lsomeric SMILES
COC1=CC2=C(C=C1)[C@H]3[C@@](CO2)(C4=C(O3)C=C(C=C4)OC)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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 一边黄檀 |
Variable Rosewood |
Dalbergia variabilis |
7. 相关靶点
8. 相关疾病
