3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 49 0 1 0 0 0 0 0999 V2000
-1.5065 2.1983 0.9152 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9328 0.5472 -1.7227 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0691 0.6029 -0.6547 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7635 -2.4017 -0.0967 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2430 -1.7754 -0.3058 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6061 -0.9373 0.4216 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2014 0.3081 0.3458 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7278 1.4881 0.4556 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4367 0.7727 1.1040 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6268 1.3774 -0.7703 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2431 2.6649 0.4169 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3286 0.1519 -1.1639 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7132 0.0557 0.7363 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9827 0.7880 -0.4447 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7870 0.7726 0.1956 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1556 -0.5984 -0.4473 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8197 -1.3345 0.9387 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0583 1.6420 -0.1420 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9327 0.0737 -0.1246 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4094 -1.0884 -0.1444 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9913 -2.0183 0.6054 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3180 1.1198 0.1611 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0322 -1.2843 0.0747 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4616 -0.2523 0.1517 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8946 -0.5744 -0.7674 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1567 -2.2983 0.2618 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2334 -0.6017 0.7753 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2717 1.5008 1.4076 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2753 0.6316 2.1813 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7775 2.3526 -1.2487 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1026 3.4951 1.0405 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4071 3.0509 -0.5951 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5427 -0.8805 -1.4561 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1009 0.7957 -1.5986 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7438 1.8420 0.0224 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3453 -1.2834 -0.6703 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9867 -1.8906 1.3620 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9179 2.7202 -0.1388 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0740 -3.0878 0.7618 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1492 1.7750 0.3958 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1730 -0.7083 -1.8190 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8062 -0.4213 -0.1786 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7568 -2.7765 -0.5208 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3170 -2.8337 1.2047 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 11 1 0 0 0 0
2 10 1 0 0 0 0
2 12 1 0 0 0 0
3 19 1 0 0 0 0
3 25 1 0 0 0 0
4 20 1 0 0 0 0
4 26 1 0 0 0 0
5 23 1 0 0 0 0
5 25 1 0 0 0 0
6 24 1 0 0 0 0
6 26 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 12 1 0 0 0 0
7 27 1 0 0 0 0
8 10 1 0 0 0 0
8 11 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 14 1 0 0 0 0
10 30 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 15 2 0 0 0 0
13 17 1 0 0 0 0
14 16 2 0 0 0 0
14 18 1 0 0 0 0
15 19 1 0 0 0 0
15 35 1 0 0 0 0
16 20 1 0 0 0 0
16 36 1 0 0 0 0
17 21 2 0 0 0 0
17 37 1 0 0 0 0
18 22 2 0 0 0 0
18 38 1 0 0 0 0
19 23 2 0 0 0 0
20 24 2 0 0 0 0
21 23 1 0 0 0 0
21 39 1 0 0 0 0
22 24 1 0 0 0 0
22 40 1 0 0 0 0
25 41 1 0 0 0 0
25 42 1 0 0 0 0
26 43 1 0 0 0 0
26 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-[(3R,3aR,6S,6aR)-3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-1,3-benzodioxole
4.2 InChl
InChI=1S/C20H18O6/c1-3-15-17(25-9-23-15)5-11(1)19-13-7-22-20(14(13)8-21-19)12-2-4-16-18(6-12)26-10-24-16/h1-6,13-14,19-20H,7-10H2/t13-,14-,19-,20+/m0/s1
4.3 InChlKey
PEYUIKBAABKQKQ-WZBLMQSHSA-N
4.4 Canonical SMILES
C1C2C(COC2C3=CC4=C(C=C3)OCO4)C(O1)C5=CC6=C(C=C5)OCO6
4.5 lsomeric SMILES
C1[C@H]2[C@H](CO[C@@H]2C3=CC4=C(C=C3)OCO4)[C@@H](O1)C5=CC6=C(C=C5)OCO6
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 |
| 两面针 |
Shinyleaf Pricklyash Root |
Radix Zanthoxyli |
| 没药 |
Myrrh |
Resi myrrhae;Myrrha |
| 细辛 |
all-grass Manchurian wildginger |
Herba Asari |
7. 相关靶点
8. 相关疾病
