3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
60 64 0 1 0 0 0 0 0999 V2000
-0.1389 -1.0673 1.5869 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1793 -2.7610 0.3356 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1321 -1.6630 -2.0366 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4210 -1.7872 1.7220 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2055 3.2308 -0.7518 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7513 -1.2331 -2.0127 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5699 -0.2719 -0.1914 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1722 -1.5981 1.6020 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1070 1.0523 0.3246 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9855 -0.4252 0.1933 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4501 1.0340 0.0001 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8117 0.2215 -0.8124 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7872 -1.3892 0.3356 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3017 -1.2390 -0.7507 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3829 0.3574 -0.9182 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9918 -0.4711 1.3908 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6659 2.4938 0.3858 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2746 0.3058 1.6700 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2791 2.0806 0.7933 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1782 0.3486 0.8658 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9819 -0.7151 -0.9341 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7968 1.8339 0.7851 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7822 1.8498 -0.8268 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1919 2.5535 0.3930 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3284 -0.2236 -0.5198 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2053 -0.4347 0.1229 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8307 -0.1632 -2.3076 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4310 -0.3598 -1.2576 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4631 -0.9104 0.6327 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8678 -0.6490 0.1803 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5701 1.3090 -1.0586 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4385 0.6523 -1.7554 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1116 -1.9234 -0.4910 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5718 -0.0449 2.3076 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2880 3.0073 1.2774 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2980 0.3167 2.0416 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3151 0.7767 2.4632 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0943 3.0876 0.4023 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9487 2.1088 1.8380 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0922 0.1950 1.4493 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2257 2.3583 1.6485 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2409 2.3043 -0.1015 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4424 2.3706 -1.7325 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8716 1.9762 -0.8161 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5916 2.1289 1.3190 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5141 3.6020 0.3660 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9767 -1.5033 0.0973 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0420 -0.0730 1.1376 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7472 -1.2530 -2.3767 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8715 0.0995 -2.5300 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2235 0.2723 -3.1095 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4142 -3.3097 0.0965 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6082 -1.5676 -2.6571 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0878 -1.7086 2.4254 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5195 4.1460 -0.6557 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3887 -0.0080 -0.8893 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4078 -0.8200 -2.2392 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0064 -1.0309 -0.8342 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5658 -1.1646 0.8460 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0751 0.4233 0.2199 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 18 1 0 0 0 0
2 13 1 0 0 0 0
2 52 1 0 0 0 0
3 14 1 0 0 0 0
3 53 1 0 0 0 0
4 16 1 0 0 0 0
4 54 1 0 0 0 0
5 17 1 0 0 0 0
5 55 1 0 0 0 0
6 21 2 0 0 0 0
7 26 1 0 0 0 0
7 29 1 0 0 0 0
8 29 2 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
9 17 1 0 0 0 0
9 18 1 0 0 0 0
10 11 1 0 0 0 0
10 13 1 0 0 0 0
10 16 1 0 0 0 0
10 21 1 0 0 0 0
11 19 1 0 0 0 0
11 31 1 0 0 0 0
12 14 1 0 0 0 0
12 15 1 0 0 0 0
12 32 1 0 0 0 0
13 14 1 0 0 0 0
14 33 1 0 0 0 0
15 23 1 0 0 0 0
15 26 1 0 0 0 0
15 27 1 0 0 0 0
16 20 1 0 0 0 0
16 34 1 0 0 0 0
17 24 1 0 0 0 0
17 35 1 0 0 0 0
18 36 1 0 0 0 0
18 37 1 0 0 0 0
19 22 1 0 0 0 0
19 38 1 0 0 0 0
19 39 1 0 0 0 0
20 22 1 0 0 0 0
20 25 1 0 0 0 0
20 40 1 0 0 0 0
21 25 1 0 0 0 0
22 41 1 0 0 0 0
22 42 1 0 0 0 0
23 24 1 0 0 0 0
23 43 1 0 0 0 0
23 44 1 0 0 0 0
24 45 1 0 0 0 0
24 46 1 0 0 0 0
25 28 2 0 0 0 0
26 47 1 0 0 0 0
26 48 1 0 0 0 0
27 49 1 0 0 0 0
27 50 1 0 0 0 0
27 51 1 0 0 0 0
28 56 1 0 0 0 0
28 57 1 0 0 0 0
29 30 1 0 0 0 0
30 58 1 0 0 0 0
30 59 1 0 0 0 0
30 60 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1S,2S,5S,8R,9S,10S,11R,12R,15R,18R)-9,10,15,18-tetrahydroxy-12-methyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-12-yl]methyl acetate
4.2 InChl
InChI=1S/C22H30O8/c1-10-12-4-5-13-20-9-30-22(28,21(13,16(10)25)17(12)26)18(27)15(20)19(3,7-6-14(20)24)8-29-11(2)23/h12-15,17-18,24,26-28H,1,4-9H2,2-3H3/t12-,13-,14+,15+,17+,18-,19-,20+,21-,22+/m0/s1
4.3 InChlKey
WXIZMFKMNALSKU-BWCLEITDSA-N
4.4 Canonical SMILES
CC(=O)OCC1(CCC(C23C1C(C(C45C2CCC(C4O)C(=C)C5=O)(OC3)O)O)O)C
4.5 lsomeric SMILES
CC(=O)OC[C@@]1(CC[C@H]([C@]23[C@@H]1[C@@H]([C@]([C@]45[C@H]2CC[C@H]([C@H]4O)C(=C)C5=O)(OC3)O)O)O)C
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
