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
0.6542 -1.9604 0.6689 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6987 -2.3647 -1.2240 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4585 -1.0655 0.0252 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2791 1.5658 -0.0817 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2112 -0.6669 0.3058 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2275 0.6703 0.0128 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1845 0.3274 0.0603 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6471 2.0094 -0.0559 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3886 3.1066 -0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7293 2.6835 -0.6319 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1638 1.3030 -0.1992 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1654 -0.3666 0.0553 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6562 -1.7906 0.0838 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5696 -0.9778 0.3864 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5296 -0.0671 0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0145 2.2989 -0.0757 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5171 0.9571 -0.1290 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9504 1.2627 -0.0498 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9202 -1.3077 0.4879 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8914 -0.3409 0.2242 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6735 -3.7825 -1.1665 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9294 -1.4938 1.3008 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0234 4.0006 -0.5287 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5424 3.3759 1.0432 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4917 3.4261 -0.3686 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6403 2.6770 -1.7259 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3204 -2.3618 0.7423 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3453 3.3342 -0.1074 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2766 1.7035 -0.3490 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2177 -2.3168 0.7611 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3835 2.5319 -0.1227 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6962 -4.1660 -2.1903 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2421 -4.1404 -0.6860 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5527 -4.1639 -0.6378 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7440 0.1182 0.0919 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6630 -0.7776 1.6835 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1126 -1.6032 2.0214 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4197 -2.4633 1.1773 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 14 1 0 0 0 0
2 13 1 0 0 0 0
2 21 1 0 0 0 0
3 15 1 0 0 0 0
3 22 1 0 0 0 0
4 18 1 0 0 0 0
4 31 1 0 0 0 0
5 20 1 0 0 0 0
5 35 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 12 2 0 0 0 0
7 11 2 0 0 0 0
7 14 1 0 0 0 0
8 9 1 0 0 0 0
8 16 2 0 0 0 0
9 10 1 0 0 0 0
9 23 1 0 0 0 0
9 24 1 0 0 0 0
10 11 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
11 17 1 0 0 0 0
12 13 1 0 0 0 0
12 15 1 0 0 0 0
13 27 1 0 0 0 0
14 19 2 0 0 0 0
15 18 2 0 0 0 0
16 18 1 0 0 0 0
16 28 1 0 0 0 0
17 20 2 0 0 0 0
17 29 1 0 0 0 0
19 20 1 0 0 0 0
19 30 1 0 0 0 0
21 32 1 0 0 0 0
21 33 1 0 0 0 0
21 34 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
3,5-dimethoxy-2-oxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaene-6,13-diol
4.2 InChl
InChI=1S/C17H16O5/c1-20-16-11(19)6-9-4-3-8-5-10(18)7-12-13(8)14(9)15(16)17(21-2)22-12/h5-7,17-19H,3-4H2,1-2H3
4.3 InChlKey
OOOMQLIOZVCAIM-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1C2=C3C(=CC(=C2OC)O)CCC4=C3C(=CC(=C4)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
7. 相关靶点
8. 相关疾病
