3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 50 0 1 0 0 0 0 0999 V2000
-5.2463 -0.9251 0.3615 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0567 1.7156 -0.1144 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4004 1.1879 2.1193 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9038 2.3593 -0.1768 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0469 -1.7967 -1.0339 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2662 -0.6177 -0.6294 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3022 -1.8068 -0.7497 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6001 0.7208 -0.2744 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6278 -2.2086 0.5707 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5952 1.1952 -1.3274 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4958 -3.2220 0.3605 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0070 2.5788 -1.0193 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1916 -2.5848 -0.1355 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0532 2.5903 0.1828 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5900 -1.8942 0.9911 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7603 -1.0982 0.4611 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5088 3.9946 0.4259 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7744 0.3059 0.3996 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6691 1.1129 0.9333 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8812 -1.7891 -0.0292 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8701 0.9967 -0.1344 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9741 -1.1030 -0.5636 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9673 0.2883 -0.6178 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7971 -0.5097 -1.5830 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5586 -1.6030 -1.5255 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8750 -2.6763 -1.0993 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1301 0.6516 0.7120 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3853 1.4801 -0.1607 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3837 -2.6654 1.2215 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2484 -1.3320 1.1017 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7810 0.4718 -1.4376 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1031 1.2482 -2.2984 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8217 -3.9827 -0.3592 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3030 -3.7469 1.3040 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4559 2.9042 -1.9112 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8201 3.2974 -0.8619 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3952 -1.8777 -0.9476 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4347 -3.3761 -0.5668 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5815 2.2474 1.0794 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9676 -2.6484 1.6942 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0739 -1.2584 1.5819 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1771 4.0004 1.2797 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0641 4.3481 -0.4386 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3170 4.7042 0.6270 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8825 -0.1901 0.3841 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9023 -2.8768 0.0018 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8214 0.8190 -1.0315 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7425 2.6471 -0.5763 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7091 -1.1669 -1.3669 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 45 1 0 0 0 0
2 14 1 0 0 0 0
2 19 1 0 0 0 0
3 19 2 0 0 0 0
4 21 1 0 0 0 0
4 48 1 0 0 0 0
5 22 1 0 0 0 0
5 49 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 24 1 0 0 0 0
7 9 1 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
8 10 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 11 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 12 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 13 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 14 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 15 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 17 1 0 0 0 0
14 39 1 0 0 0 0
15 16 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
16 18 2 0 0 0 0
16 20 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
18 19 1 0 0 0 0
18 21 1 0 0 0 0
20 22 2 0 0 0 0
20 46 1 0 0 0 0
21 23 2 0 0 0 0
22 23 1 0 0 0 0
23 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4S,8R)-8,16,18-trihydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-trien-2-one
4.2 InChl
InChI=1S/C18H26O5/c1-12-6-5-9-14(19)8-4-2-3-7-13-10-15(20)11-16(21)17(13)18(22)23-12/h10-12,14,19-21H,2-9H2,1H3/t12-,14+/m0/s1
4.3 InChlKey
DWTTZBARDOXEAM-GXTWGEPZSA-N
4.4 Canonical SMILES
CC1CCCC(CCCCCC2=C(C(=CC(=C2)O)O)C(=O)O1)O
4.5 lsomeric SMILES
C[C@H]1CCC[C@@H](CCCCCC2=C(C(=CC(=C2)O)O)C(=O)O1)O
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
