3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 44 0 0 0 0 0 0 0999 V2000
0.3631 -4.1953 -0.0365 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4090 3.6166 0.1237 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5361 2.5099 -0.1065 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6523 -2.5778 -0.2875 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1375 1.3454 -1.6939 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0397 1.7460 0.5046 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1722 -2.7868 0.1840 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0257 -0.6056 0.1143 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1514 0.1558 0.0552 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0846 -1.9818 0.0366 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2937 -2.6279 -0.0955 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4208 -0.5052 -0.0824 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4732 -1.9084 -0.1568 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3355 0.0092 0.2530 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0778 -4.0851 -0.1503 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0994 1.5576 0.1292 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5992 0.2570 -0.1416 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2844 2.2621 0.0666 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9770 -2.9754 0.0748 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4971 1.6312 -0.0648 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0544 0.3594 -0.8887 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8565 0.2401 1.5350 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2930 0.9396 -0.7067 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8083 1.1683 0.5485 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1134 0.8293 1.6913 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8389 3.7662 0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2417 1.8558 -0.9190 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5361 -4.6102 0.6919 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3874 -4.5205 -1.1041 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1734 2.1135 0.2333 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5879 -0.1796 -0.2296 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6653 0.1866 -1.8869 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2909 -0.0358 2.4223 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5230 1.0107 2.6784 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2069 4.2883 0.9044 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0611 4.3769 -0.8691 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3063 -2.0267 -0.7444 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3894 2.9119 -1.1722 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1466 1.2993 -1.1890 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 19 1 0 0 0 0
2 18 1 0 0 0 0
2 26 1 0 0 0 0
3 20 1 0 0 0 0
3 26 1 0 0 0 0
4 13 1 0 0 0 0
4 37 1 0 0 0 0
5 23 1 0 0 0 0
5 27 1 0 0 0 0
6 24 1 0 0 0 0
6 27 1 0 0 0 0
7 19 2 0 0 0 0
8 9 1 0 0 0 0
8 10 2 0 0 0 0
8 14 1 0 0 0 0
9 12 1 0 0 0 0
9 16 2 0 0 0 0
10 11 1 0 0 0 0
10 19 1 0 0 0 0
11 13 2 0 0 0 0
11 15 1 0 0 0 0
12 13 1 0 0 0 0
12 17 2 0 0 0 0
14 21 2 0 0 0 0
14 22 1 0 0 0 0
15 28 1 0 0 0 0
15 29 1 0 0 0 0
16 18 1 0 0 0 0
16 30 1 0 0 0 0
17 20 1 0 0 0 0
17 31 1 0 0 0 0
18 20 2 0 0 0 0
21 23 1 0 0 0 0
21 32 1 0 0 0 0
22 25 2 0 0 0 0
22 33 1 0 0 0 0
23 24 2 0 0 0 0
24 25 1 0 0 0 0
25 34 1 0 0 0 0
26 35 1 0 0 0 0
26 36 1 0 0 0 0
27 38 1 0 0 0 0
27 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
9-(1,3-benzodioxol-5-yl)-5-hydroxy-6H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one
4.2 InChl
InChI=1S/C20H12O7/c21-19-11-5-16-15(26-8-27-16)4-10(11)17(18-12(19)6-23-20(18)22)9-1-2-13-14(3-9)25-7-24-13/h1-5,21H,6-8H2
4.3 InChlKey
YYFMUDJSHVYJGD-UHFFFAOYSA-N
4.4 Canonical SMILES
C1C2=C(C3=CC4=C(C=C3C(=C2C(=O)O1)C5=CC6=C(C=C5)OCO6)OCO4)O
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
