3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 47 0 1 0 0 0 0 0999 V2000
-3.5786 2.1265 1.0612 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5007 -2.1906 -1.0726 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6623 1.1371 1.1350 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6801 -1.0824 -1.1324 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5853 -0.0244 -0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7644 1.2580 0.2683 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7385 -1.2919 -0.2616 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3896 2.0071 -1.0340 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3540 -2.0358 1.0407 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2885 3.0969 -0.8855 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2453 -3.1150 0.8757 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0892 2.6220 -0.4785 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1291 -2.6214 0.4781 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6147 0.7428 -0.0564 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6267 -0.7196 0.0586 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4650 1.2953 -0.6569 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4860 -1.2899 0.6591 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0174 3.4736 0.1252 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0701 -3.4589 -0.1254 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5283 1.6030 0.5436 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5532 -1.5656 -0.5414 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2387 2.9719 0.6049 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2842 -2.9387 -0.6034 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2661 -0.2228 0.8367 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2524 0.1558 -0.8562 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8796 1.0209 0.8634 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8562 -1.0278 -0.8476 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2882 2.5152 -1.4098 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0980 1.2947 -1.8136 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2444 -2.5533 1.4226 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0656 -1.3215 1.8196 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6375 3.8339 -0.1514 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1894 3.6180 -1.8458 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5865 -3.8456 0.1316 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1416 -3.6481 1.8289 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2093 0.6170 -1.1740 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1981 -0.6210 1.1753 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7418 1.6813 1.9102 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3252 -2.3934 -0.5984 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7908 4.5288 0.2548 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8583 -4.5169 -0.2576 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9382 3.6533 1.0837 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9940 -3.6093 -1.0825 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6914 0.1680 1.0958 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6948 -0.1130 -1.0922 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 38 1 0 0 0 0
2 7 1 0 0 0 0
2 39 1 0 0 0 0
3 20 1 0 0 0 0
3 44 1 0 0 0 0
4 21 1 0 0 0 0
4 45 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 24 1 0 0 0 0
5 25 1 0 0 0 0
6 8 1 0 0 0 0
6 26 1 0 0 0 0
7 9 1 0 0 0 0
7 27 1 0 0 0 0
8 10 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 11 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 12 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 13 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 16 2 0 0 0 0
12 18 1 0 0 0 0
13 17 2 0 0 0 0
13 19 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
14 20 2 0 0 0 0
15 17 1 0 0 0 0
15 21 2 0 0 0 0
16 36 1 0 0 0 0
17 37 1 0 0 0 0
18 22 2 0 0 0 0
18 40 1 0 0 0 0
19 23 2 0 0 0 0
19 41 1 0 0 0 0
20 22 1 0 0 0 0
21 23 1 0 0 0 0
22 42 1 0 0 0 0
23 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),14(18),15-hexaene-3,9,11,17-tetrol
4.2 InChl
InChI=1S/C19H22O4/c20-14-5-1-12-3-7-18(22)16(9-12)17-10-13(4-8-19(17)23)2-6-15(21)11-14/h3-4,7-10,14-15,20-23H,1-2,5-6,11H2
4.3 InChlKey
YWQBDYGHWGZJOM-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CC2=CC(=C(C=C2)O)C3=C(C=CC(=C3)CCC(CC1O)O)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
