3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 62 0 1 0 0 0 0 0999 V2000
-0.5048 1.2601 1.4295 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3742 -2.6410 0.4744 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2815 -2.7375 -0.2819 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3725 -0.0656 -0.4592 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1655 0.3650 -2.1179 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5619 1.0212 0.4901 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0904 0.9973 0.0854 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3593 -0.2381 0.7506 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5984 -0.3402 -0.1696 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1312 -0.2598 0.2277 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4647 2.1872 0.2136 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5442 2.1904 -0.5746 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7012 -1.4513 0.0614 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1946 -1.5583 0.3749 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7653 0.1341 0.1839 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7483 0.9620 -0.5418 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8798 1.6432 0.4421 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0296 2.2827 -0.2325 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5143 -0.4809 2.2769 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9087 -1.5303 -0.2231 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2926 -0.1202 1.7631 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2619 1.0966 -0.3355 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4290 -1.4142 -0.0837 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9311 -0.1223 -1.2877 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9875 -0.1733 -0.7708 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.0783 -1.0067 -1.6954 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5882 -0.4618 -1.2648 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3514 2.5201 -0.8236 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2676 3.0414 0.8696 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0586 3.1258 -0.2738 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4176 2.1035 -1.6606 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7916 -1.4134 -1.0289 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0328 -1.7034 1.4460 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5636 -0.4011 0.7117 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6022 0.7756 -1.6175 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1808 1.8241 1.4806 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6090 2.1440 -0.2034 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4754 3.0974 -0.8161 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1562 2.5504 0.8228 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5606 -0.7351 2.7501 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8875 0.4103 2.7935 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2147 -1.2971 2.4843 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6748 -1.7472 -1.2735 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5932 -2.4014 0.3618 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3393 -0.0229 2.0644 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7781 0.7547 2.1653 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9005 -0.9995 2.2843 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6499 1.9407 -0.9204 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5041 1.3378 0.7065 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7184 -1.4183 0.9743 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9020 -2.3092 -0.5077 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9004 -0.2834 -1.8585 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3082 -2.5596 0.2203 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2272 -3.4896 0.0665 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9603 -1.9980 -1.2526 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0201 -0.5573 -1.3709 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0941 -1.1078 -2.7841 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8077 -0.8783 -0.7686 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 7 1 0 0 0 0
2 13 1 0 0 0 0
2 53 1 0 0 0 0
3 14 1 0 0 0 0
3 54 1 0 0 0 0
4 25 1 0 0 0 0
4 58 1 0 0 0 0
5 24 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 11 1 0 0 0 0
7 9 1 0 0 0 0
7 12 1 0 0 0 0
8 13 1 0 0 0 0
8 15 1 0 0 0 0
8 19 1 0 0 0 0
9 10 1 0 0 0 0
9 14 1 0 0 0 0
9 27 1 0 0 0 0
10 16 1 0 0 0 0
10 20 1 0 0 0 0
10 21 1 0 0 0 0
11 17 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 18 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 14 1 0 0 0 0
13 32 1 0 0 0 0
14 33 1 0 0 0 0
15 17 1 0 0 0 0
15 24 1 0 0 0 0
15 34 1 0 0 0 0
16 18 1 0 0 0 0
16 22 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
19 40 1 0 0 0 0
19 41 1 0 0 0 0
19 42 1 0 0 0 0
20 23 1 0 0 0 0
20 43 1 0 0 0 0
20 44 1 0 0 0 0
21 45 1 0 0 0 0
21 46 1 0 0 0 0
21 47 1 0 0 0 0
22 25 1 0 0 0 0
22 48 1 0 0 0 0
22 49 1 0 0 0 0
23 25 1 0 0 0 0
23 50 1 0 0 0 0
23 51 1 0 0 0 0
24 26 1 0 0 0 0
25 52 1 0 0 0 0
26 55 1 0 0 0 0
26 56 1 0 0 0 0
26 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[(1S,3R,6R,7S,8S,9S,10S,11S,14S,16S)-8,9,14-trihydroxy-7,11-dimethyl-2-oxapentacyclo[8.8.0.01,3.03,7.011,16]octadecan-6-yl]ethanone
4.2 InChl
InChI=1S/C21H32O5/c1-11(22)14-6-9-21-19(14,3)17(25)15(24)16-18(2)7-5-13(23)10-12(18)4-8-20(16,21)26-21/h12-17,23-25H,4-10H2,1-3H3/t12-,13-,14-,15-,16+,17+,18-,19-,20-,21+/m0/s1
4.3 InChlKey
FWXVLSDGEDMLQU-APDNMBNPSA-N
4.4 Canonical SMILES
CC(=O)C1CCC23C1(C(C(C4C2(O3)CCC5C4(CCC(C5)O)C)O)O)C
4.5 lsomeric SMILES
CC(=O)[C@@H]1CC[C@@]23[C@@]1([C@@H]([C@H]([C@H]4[C@@]2(O3)CC[C@@H]5[C@@]4(CC[C@@H](C5)O)C)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
