3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 44 0 1 0 0 0 0 0999 V2000
-2.8425 1.4848 -0.0921 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3110 -1.2560 -1.7260 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0611 2.1788 0.6617 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1041 -2.0606 0.6297 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5221 -1.1850 -1.0415 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0808 0.9363 -1.2345 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5447 -1.4100 2.7904 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5026 0.7563 -0.6467 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9209 0.4220 -0.3241 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1477 1.0815 0.7444 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2540 0.8464 1.0500 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0795 -0.5849 -1.3166 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0539 1.5327 1.6321 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9403 -0.0975 1.3567 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7289 -1.5425 -0.4283 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8242 -0.8352 0.3485 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3828 -0.7504 -1.0379 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4462 1.9012 -1.6711 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0215 -1.2424 1.7229 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8105 -0.0164 -0.4646 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6017 -0.9132 -1.4119 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7478 0.7542 0.4589 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8512 0.2357 1.7048 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4712 -0.4071 -2.2469 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1954 2.6197 1.5994 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9062 1.2663 2.6837 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5233 0.2026 2.2337 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0940 -2.3996 -1.0027 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3917 -1.5973 0.9075 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9315 2.8002 -1.2712 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5403 2.2145 -2.0057 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0113 1.6336 -2.5734 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5706 2.9792 0.4124 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3335 -0.3265 -1.9796 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1410 -1.6987 -0.8725 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9524 -1.3827 -2.1585 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2388 1.4378 1.1402 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4352 1.3771 -0.1262 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3523 0.0710 1.0661 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7189 1.4422 -1.7665 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 11 1 0 0 0 0
2 12 1 0 0 0 0
2 17 1 0 0 0 0
3 10 1 0 0 0 0
3 33 1 0 0 0 0
4 15 1 0 0 0 0
4 19 1 0 0 0 0
5 17 2 0 0 0 0
6 20 1 0 0 0 0
6 40 1 0 0 0 0
7 19 2 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 12 1 0 0 0 0
8 18 1 0 0 0 0
9 11 1 0 0 0 0
9 17 1 0 0 0 0
10 13 1 0 0 0 0
10 14 1 0 0 0 0
11 13 1 0 0 0 0
11 23 1 0 0 0 0
12 15 1 0 0 0 0
12 24 1 0 0 0 0
13 25 1 0 0 0 0
13 26 1 0 0 0 0
14 16 1 0 0 0 0
14 19 1 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
16 20 1 0 0 0 0
16 29 1 0 0 0 0
18 30 1 0 0 0 0
18 31 1 0 0 0 0
18 32 1 0 0 0 0
20 21 1 0 0 0 0
20 22 1 0 0 0 0
21 34 1 0 0 0 0
21 35 1 0 0 0 0
21 36 1 0 0 0 0
22 37 1 0 0 0 0
22 38 1 0 0 0 0
22 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,3R,5S,8S,9R,12S,13R,14S)-1-hydroxy-14-(2-hydroxypropan-2-yl)-13-methyl-4,7,10-trioxapentacyclo[6.4.1.19,12.03,5.05,13]tetradecane-6,11-dione
4.2 InChl
InChI=1S/C15H18O7/c1-12(2,18)6-7-10(16)20-8(6)9-13(3)14(7,19)4-5-15(13,22-5)11(17)21-9/h5-9,18-19H,4H2,1-3H3/t5-,6+,7-,8-,9-,13-,14-,15+/m1/s1
4.3 InChlKey
RYEFFICCPKWYML-QCGISDTRSA-N
4.4 Canonical SMILES
CC12C3C4C(C(C1(CC5C2(O5)C(=O)O3)O)C(=O)O4)C(C)(C)O
4.5 lsomeric SMILES
C[C@@]12[C@H]3[C@H]4[C@H]([C@@H]([C@@]1(C[C@@H]5[C@]2(O5)C(=O)O3)O)C(=O)O4)C(C)(C)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
