3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 43 0 0 0 0 0 0 0999 V2000
0.6895 -4.2448 0.0794 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9172 3.2172 -0.1245 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9100 1.8878 0.1274 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8432 1.6923 1.6717 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6859 2.1697 -0.5351 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3335 -2.6497 -0.1601 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0375 -0.7146 -0.0972 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2901 -0.0854 -0.0372 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0031 -2.0940 -0.0085 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1278 -2.8668 0.1349 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4793 -0.8795 0.1127 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3784 -2.2796 0.1976 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1970 0.0377 -0.2483 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7544 -4.2913 0.1997 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3914 1.3130 -0.1222 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7334 -0.2495 0.1733 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6457 1.8850 -0.0579 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1664 -2.9663 -0.0445 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7819 1.1269 0.0855 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8787 0.4744 0.8864 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6834 0.3132 -1.5350 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0453 1.1853 0.6927 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5266 1.4579 -0.5674 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8676 1.0349 -1.7033 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3543 3.2116 -0.0066 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8810 2.3142 0.8865 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2633 -2.9001 0.3112 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1571 -4.8695 -0.6361 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0115 -4.7497 1.1583 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5319 1.9654 -0.2358 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6491 -0.8226 0.2863 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5152 0.2694 1.8882 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1470 -0.0304 -2.4169 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2498 1.2521 -2.6942 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7816 3.6832 -0.8989 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6367 3.8017 0.8729 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9125 3.3825 1.1296 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8429 1.8634 1.1563 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 18 1 0 0 0 0
2 17 1 0 0 0 0
2 25 1 0 0 0 0
3 19 1 0 0 0 0
3 25 1 0 0 0 0
4 22 1 0 0 0 0
4 26 1 0 0 0 0
5 23 1 0 0 0 0
5 26 1 0 0 0 0
6 18 2 0 0 0 0
7 8 2 0 0 0 0
7 9 1 0 0 0 0
7 13 1 0 0 0 0
8 11 1 0 0 0 0
8 15 1 0 0 0 0
9 10 2 0 0 0 0
9 18 1 0 0 0 0
10 12 1 0 0 0 0
10 14 1 0 0 0 0
11 12 2 0 0 0 0
11 16 1 0 0 0 0
12 27 1 0 0 0 0
13 20 2 0 0 0 0
13 21 1 0 0 0 0
14 28 1 0 0 0 0
14 29 1 0 0 0 0
15 17 2 0 0 0 0
15 30 1 0 0 0 0
16 19 2 0 0 0 0
16 31 1 0 0 0 0
17 19 1 0 0 0 0
20 22 1 0 0 0 0
20 32 1 0 0 0 0
21 24 2 0 0 0 0
21 33 1 0 0 0 0
22 23 2 0 0 0 0
23 24 1 0 0 0 0
24 34 1 0 0 0 0
25 35 1 0 0 0 0
25 36 1 0 0 0 0
26 37 1 0 0 0 0
26 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-(1,3-benzodioxol-5-yl)-8H-[2]benzofuro[5,6-f][1,3]benzodioxol-6-one
4.2 InChl
InChI=1S/C20H12O6/c21-20-19-12(7-22-20)3-11-5-16-17(26-9-25-16)6-13(11)18(19)10-1-2-14-15(4-10)24-8-23-14/h1-6H,7-9H2
4.3 InChlKey
YMGOOHXUOWZQOE-UHFFFAOYSA-N
4.4 Canonical SMILES
C1C2=C(C(=C3C=C4C(=CC3=C2)OCO4)C5=CC6=C(C=C5)OCO6)C(=O)O1
4.5 lsomeric SMILES
-
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 |
| 台湾杉 |
Cryptomeria-like Taiwania |
Taiwania cryptomerioides |
7. 相关靶点
8. 相关疾病
