3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 43 0 1 0 0 0 0 0999 V2000
-0.2860 1.2461 -0.5026 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2437 -1.4007 0.6488 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8510 1.1080 1.5580 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0010 -1.2227 -1.3402 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5655 1.3211 -0.2819 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1817 -2.4176 1.2866 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0257 1.0477 -0.6168 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8664 0.7210 0.1760 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8905 -0.8085 0.0243 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1215 1.3533 -0.4527 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1599 -1.3627 0.6555 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3860 0.6304 -0.0745 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4219 -0.6005 0.4565 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4256 0.5316 -0.2359 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4056 -0.7449 0.3328 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6413 1.1300 -0.5667 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6026 -1.4048 0.6109 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3524 2.4245 1.7111 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6167 -2.5784 -1.4975 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8375 0.4634 -0.3007 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8183 -0.7996 0.2921 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0827 1.0502 -1.5690 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2110 0.3131 -0.3143 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2335 2.4071 -0.1804 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0275 1.3426 -1.5466 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3516 -1.0764 0.7466 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6592 2.1177 -1.0203 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5950 -2.3926 1.0638 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6468 2.7705 2.7071 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7402 3.1474 0.9896 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7415 2.4289 1.6920 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8962 -2.8779 -2.5128 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1279 -3.2586 -0.8118 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4676 -2.7011 -1.4249 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7107 -1.3690 0.5286 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0117 1.6159 -1.6888 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3195 -0.0128 -1.6904 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3900 1.3730 -2.3538 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3197 0.1505 0.7634 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2612 -0.6218 -0.8828 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0608 0.9260 -0.6321 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 14 1 0 0 0 0
2 9 1 0 0 0 0
2 15 1 0 0 0 0
3 8 1 0 0 0 0
3 18 1 0 0 0 0
4 9 1 0 0 0 0
4 19 1 0 0 0 0
5 12 1 0 0 0 0
5 22 1 0 0 0 0
6 11 2 0 0 0 0
7 20 1 0 0 0 0
7 23 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
9 11 1 0 0 0 0
10 12 1 0 0 0 0
10 24 1 0 0 0 0
10 25 1 0 0 0 0
11 13 1 0 0 0 0
12 13 2 0 0 0 0
13 26 1 0 0 0 0
14 15 2 0 0 0 0
14 16 1 0 0 0 0
15 17 1 0 0 0 0
16 20 2 0 0 0 0
16 27 1 0 0 0 0
17 21 2 0 0 0 0
17 28 1 0 0 0 0
18 29 1 0 0 0 0
18 30 1 0 0 0 0
18 31 1 0 0 0 0
19 32 1 0 0 0 0
19 33 1 0 0 0 0
19 34 1 0 0 0 0
20 21 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
23 39 1 0 0 0 0
23 40 1 0 0 0 0
23 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4aR,10aR)-3,4a,7,10a-tetramethoxy-4H-dibenzo-p-dioxin-1-one
4.2 InChl
InChI=1S/C16H18O7/c1-18-10-5-6-12-13(7-10)22-15(20-3)9-11(19-2)8-14(17)16(15,21-4)23-12/h5-8H,9H2,1-4H3/t15-,16-/m1/s1
4.3 InChlKey
VVGCXZDHBJNPRE-HZPDHXFCSA-N
4.4 Canonical SMILES
COC1=CC(=O)C2(C(C1)(OC3=C(O2)C=CC(=C3)OC)OC)OC
4.5 lsomeric SMILES
COC1=CC(=O)[C@@]2([C@@](C1)(OC3=C(O2)C=CC(=C3)OC)OC)OC
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
7. 相关靶点
8. 相关疾病
