3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
67 72 0 1 0 0 0 0 0999 V2000
0.5436 -2.0617 0.8850 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0685 -1.8413 -0.0398 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3513 0.5283 2.3382 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5722 0.7890 -1.6764 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4757 2.8408 0.3885 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6130 -3.9504 -0.8654 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7083 2.9291 -0.0295 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0460 -0.8541 0.3332 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8189 0.3934 0.5163 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7169 -1.8471 -0.5068 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5328 -0.8317 0.6350 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1915 0.5184 0.2447 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8946 0.2372 -0.6353 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0590 -1.2844 -0.8725 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7303 0.5614 0.5836 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0247 1.6958 0.2770 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3791 1.6678 0.8737 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2805 -2.0136 -0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4465 -0.6638 -0.0741 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4305 0.4160 1.9320 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7747 -1.9935 0.3014 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4186 1.8621 0.0723 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1749 0.9874 -0.4543 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9608 0.5327 2.1175 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5544 -0.5399 -1.6134 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4960 1.9733 -1.4492 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1995 0.7686 -2.0622 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3763 0.4474 -1.0357 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2742 2.1381 0.2189 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2418 -3.1949 -0.1368 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5468 1.0787 -0.9029 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3317 -3.6381 0.7914 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6344 2.3492 -0.1529 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2310 -2.4756 -1.2325 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6131 -0.9435 1.7245 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0868 0.6194 -0.8437 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4379 0.6104 -1.5660 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2931 -1.4847 -1.9259 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0823 1.8908 -0.7980 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5277 2.5723 0.6903 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3205 1.5617 1.9626 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8433 2.6361 0.6682 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8679 -2.9618 0.3645 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1232 -2.0157 -1.0866 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4804 -0.7197 0.2923 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6636 0.1693 2.6770 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2238 -0.3304 2.0471 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8322 1.3852 2.2332 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2601 -2.8206 -0.2315 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9272 -2.1980 1.3676 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9264 2.7540 0.4733 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4513 1.9222 0.4374 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5291 1.4076 2.6153 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5429 -0.3558 2.5950 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5679 -0.6200 -2.0818 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1539 -1.3793 -1.9886 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0407 2.8909 -1.7025 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4898 2.0743 -1.8705 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1684 0.8333 -3.1554 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3529 -0.4455 -1.6482 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5029 2.7172 0.6907 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6253 1.4372 2.5485 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9571 1.6202 -2.0027 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4513 0.6924 -1.3584 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0584 -3.3999 1.8224 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2707 -3.1498 0.5191 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4634 -4.7205 0.7062 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 10 1 0 0 0 0
2 14 1 0 0 0 0
2 30 1 0 0 0 0
3 24 1 0 0 0 0
3 62 1 0 0 0 0
4 27 1 0 0 0 0
4 63 1 0 0 0 0
5 29 1 0 0 0 0
5 33 1 0 0 0 0
6 30 2 0 0 0 0
7 33 2 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
9 13 1 0 0 0 0
9 16 1 0 0 0 0
9 20 1 0 0 0 0
10 14 1 0 0 0 0
10 34 1 0 0 0 0
11 12 1 0 0 0 0
11 18 1 0 0 0 0
11 35 1 0 0 0 0
12 15 1 0 0 0 0
12 17 1 0 0 0 0
12 36 1 0 0 0 0
13 14 1 0 0 0 0
13 23 1 0 0 0 0
13 37 1 0 0 0 0
14 38 1 0 0 0 0
15 19 1 0 0 0 0
15 22 1 0 0 0 0
15 24 1 0 0 0 0
16 17 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
18 21 1 0 0 0 0
18 43 1 0 0 0 0
18 44 1 0 0 0 0
19 21 1 0 0 0 0
19 25 1 0 0 0 0
19 45 1 0 0 0 0
20 46 1 0 0 0 0
20 47 1 0 0 0 0
20 48 1 0 0 0 0
21 49 1 0 0 0 0
21 50 1 0 0 0 0
22 26 1 0 0 0 0
22 51 1 0 0 0 0
22 52 1 0 0 0 0
23 28 1 0 0 0 0
23 29 2 0 0 0 0
24 53 1 0 0 0 0
24 54 1 0 0 0 0
25 27 1 0 0 0 0
25 55 1 0 0 0 0
25 56 1 0 0 0 0
26 27 1 0 0 0 0
26 57 1 0 0 0 0
26 58 1 0 0 0 0
27 59 1 0 0 0 0
28 31 2 0 0 0 0
28 60 1 0 0 0 0
29 61 1 0 0 0 0
30 32 1 0 0 0 0
31 33 1 0 0 0 0
31 64 1 0 0 0 0
32 65 1 0 0 0 0
32 66 1 0 0 0 0
32 67 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1R,2S,4R,5R,6R,7R,10S,11R,14S,16R)-14-hydroxy-11-(hydroxymethyl)-7-methyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-5-yl] acetate
4.2 InChl
InChI=1S/C26H34O7/c1-14(28)32-22-21(15-3-6-20(30)31-12-15)24(2)9-8-18-19(26(24)23(22)33-26)5-4-16-11-17(29)7-10-25(16,18)13-27/h3,6,12,16-19,21-23,27,29H,4-5,7-11,13H2,1-2H3/t16-,17+,18+,19-,21+,22-,23-,24-,25-,26-/m1/s1
4.3 InChlKey
KDRVIPFIZZDLGB-CDIOGTMDSA-N
4.4 Canonical SMILES
CC(=O)OC1C(C2(CCC3C(C24C1O4)CCC5C3(CCC(C5)O)CO)C)C6=COC(=O)C=C6
4.5 lsomeric SMILES
CC(=O)O[C@@H]1[C@@H]([C@]2(CC[C@H]3[C@H]([C@@]24[C@@H]1O4)CC[C@H]5[C@@]3(CC[C@@H](C5)O)CO)C)C6=COC(=O)C=C6
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
