3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
33 36 0 0 0 0 0 0 0999 V2000
-0.8897 -2.3892 -0.2505 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5873 0.2954 -0.0508 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1500 -0.2952 -0.0439 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4431 0.1198 0.0068 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0075 0.0199 0.0216 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0844 1.3633 -0.1204 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2475 2.6038 -0.3169 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1255 2.5086 0.3685 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7997 1.1756 0.1441 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1903 -1.0584 0.1032 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6172 -1.2339 -0.1069 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4468 -2.3551 0.2895 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4809 1.4132 -0.1512 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1936 1.0597 0.1360 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5854 -0.9951 0.0993 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2266 0.2381 -0.0329 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0067 -1.3386 -0.1484 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7921 -0.1922 -0.0212 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2896 -0.9399 0.0742 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7743 3.4860 0.0655 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1085 2.7448 -1.3966 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7598 3.3256 0.0050 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0048 2.6425 1.4513 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9953 -3.1657 -0.2029 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3877 -2.5923 1.3587 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9906 2.3662 -0.2702 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8092 1.9486 0.2509 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1152 -1.9361 0.2023 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4788 -2.3102 -0.2693 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5356 0.5921 0.0571 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3592 -0.7078 0.0401 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0819 -1.6088 -0.7679 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0979 -1.4164 1.0417 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 12 1 0 0 0 0
2 16 1 0 0 0 0
2 19 1 0 0 0 0
3 18 1 0 0 0 0
3 30 1 0 0 0 0
4 5 1 0 0 0 0
4 6 2 0 0 0 0
4 10 1 0 0 0 0
5 9 2 0 0 0 0
5 11 1 0 0 0 0
6 7 1 0 0 0 0
6 13 1 0 0 0 0
7 8 1 0 0 0 0
7 20 1 0 0 0 0
7 21 1 0 0 0 0
8 9 1 0 0 0 0
8 22 1 0 0 0 0
8 23 1 0 0 0 0
9 14 1 0 0 0 0
10 12 1 0 0 0 0
10 15 2 0 0 0 0
11 17 2 0 0 0 0
12 24 1 0 0 0 0
12 25 1 0 0 0 0
13 16 2 0 0 0 0
13 26 1 0 0 0 0
14 18 2 0 0 0 0
14 27 1 0 0 0 0
15 16 1 0 0 0 0
15 28 1 0 0 0 0
17 18 1 0 0 0 0
17 29 1 0 0 0 0
19 31 1 0 0 0 0
19 32 1 0 0 0 0
19 33 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-methoxy-2-oxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),11(15),12-hexaen-13-ol
4.2 InChl
InChI=1S/C16H14O3/c1-18-13-5-10-3-2-9-4-12(17)7-14-16(9)15(10)11(6-13)8-19-14/h4-7,17H,2-3,8H2,1H3
4.3 InChlKey
AWAUZUFYBCBHAO-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC2=C3C(=C1)COC4=CC(=CC(=C43)CC2)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
7. 相关靶点
8. 相关疾病
