3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 56 0 1 0 0 0 0 0999 V2000
-2.0508 0.5012 -0.7480 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2490 0.4301 0.0301 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2212 -3.0610 0.8605 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0607 3.3461 -0.5933 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1748 0.1344 -0.0187 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6931 -4.7401 -0.4215 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9387 2.0204 -1.1045 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2486 1.6910 -0.7751 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8692 0.4708 0.4261 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0136 2.6851 0.1101 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5930 -0.8250 1.2455 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6158 1.7868 1.1810 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1520 1.4036 -0.1754 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2090 -1.1878 -0.4961 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9116 0.1685 -0.6952 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0254 -1.6323 0.9456 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1519 -1.0098 1.7909 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1202 2.1333 -2.2340 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0876 -2.0888 0.5242 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9521 -2.4000 -0.9806 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4979 -3.5621 -0.1856 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8831 -2.5317 -1.9289 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9362 1.2596 -0.1455 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8005 1.4221 1.0926 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1210 0.6865 0.8983 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0372 2.8989 1.3975 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3645 3.4608 0.5293 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2345 -0.7392 2.1363 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8966 1.6653 1.9937 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5338 2.1993 1.6135 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0948 1.3198 0.9138 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7331 2.3214 -0.3191 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7182 -1.2152 -1.0705 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1097 0.2978 -1.7665 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8958 -1.5037 1.5336 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7931 -0.0688 2.2118 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2588 -1.6676 2.6674 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6207 1.3686 -2.8381 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1049 2.2719 -2.6944 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5596 3.0693 -2.3215 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1690 -2.0482 0.3556 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6095 -2.2249 -0.4488 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8986 -2.9809 1.1307 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5240 1.3323 -0.2044 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5237 3.9184 0.0420 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2190 -1.6801 -2.5099 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3351 -3.4918 -2.1548 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2621 0.9912 1.9461 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7501 0.7688 1.7906 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6797 1.0902 0.0465 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9487 -0.3774 0.7022 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6046 3.0187 2.3263 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0848 3.4286 1.5100 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5949 3.3906 0.5927 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 9 1 0 0 0 0
2 9 1 0 0 0 0
2 44 1 0 0 0 0
3 16 1 0 0 0 0
3 21 1 0 0 0 0
4 10 1 0 0 0 0
4 45 1 0 0 0 0
5 15 1 0 0 0 0
5 23 1 0 0 0 0
6 21 2 0 0 0 0
7 23 2 0 0 0 0
8 10 1 0 0 0 0
8 13 1 0 0 0 0
8 18 1 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
10 12 1 0 0 0 0
10 27 1 0 0 0 0
11 17 1 0 0 0 0
11 19 1 0 0 0 0
11 28 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
13 15 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
14 20 1 0 0 0 0
14 33 1 0 0 0 0
15 34 1 0 0 0 0
16 17 1 0 0 0 0
16 35 1 0 0 0 0
17 36 1 0 0 0 0
17 37 1 0 0 0 0
18 38 1 0 0 0 0
18 39 1 0 0 0 0
18 40 1 0 0 0 0
19 41 1 0 0 0 0
19 42 1 0 0 0 0
19 43 1 0 0 0 0
20 21 1 0 0 0 0
20 22 2 0 0 0 0
22 46 1 0 0 0 0
22 47 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
24 26 1 0 0 0 0
24 48 1 0 0 0 0
25 49 1 0 0 0 0
25 50 1 0 0 0 0
25 51 1 0 0 0 0
26 52 1 0 0 0 0
26 53 1 0 0 0 0
26 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1R,2S,4R,8S,9R,11R,12S)-1,12-dihydroxy-2,11-dimethyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradecan-9-yl] 2-methylpropanoate
4.2 InChl
InChI=1S/C19H28O7/c1-9(2)16(21)25-13-7-18(5)14(20)8-19(23,26-18)10(3)6-12-15(13)11(4)17(22)24-12/h9-10,12-15,20,23H,4,6-8H2,1-3,5H3/t10-,12+,13+,14-,15-,18+,19+/m0/s1
4.3 InChlKey
HREHFPZHVCNOMQ-XNNFIIJVSA-N
4.4 Canonical SMILES
CC1CC2C(C(CC3(C(CC1(O3)O)O)C)OC(=O)C(C)C)C(=C)C(=O)O2
4.5 lsomeric SMILES
C[C@H]1C[C@@H]2[C@@H]([C@@H](C[C@@]3([C@H](C[C@]1(O3)O)O)C)OC(=O)C(C)C)C(=C)C(=O)O2
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
