3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 55 0 1 0 0 0 0 0999 V2000
-2.4152 -3.1335 0.8500 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4353 -2.1643 -1.0767 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9533 3.5467 0.4902 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5577 3.1589 -1.0225 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7416 -1.8888 -0.7721 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3173 -2.2098 0.9639 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2079 -2.2752 -0.2793 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5355 -1.1966 2.0590 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3691 -1.3667 -0.5506 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5508 -0.0215 2.0647 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2960 0.6925 0.7131 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0077 -2.9165 0.9479 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5850 1.1989 0.0143 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0502 -0.2662 -1.5719 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7733 0.5078 -1.3366 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6725 1.8265 0.9241 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7276 2.7056 -0.2347 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0408 3.0815 1.4191 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8513 0.5905 -2.3139 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9839 1.7270 0.6625 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6040 0.5161 0.1830 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9184 0.4248 -0.0765 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6492 -0.8025 -0.5798 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3111 -0.4960 -1.9253 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6961 -1.2391 0.4480 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8086 -2.7278 -1.1792 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4456 -1.7140 3.0237 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5572 -0.8074 2.0518 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7558 -0.9185 0.3678 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9056 0.6998 2.8121 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4120 -0.3907 2.4451 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1274 -0.0735 0.0648 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0247 -3.7273 0.2114 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2191 -3.3545 1.9289 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8193 -2.2305 0.6988 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4444 0.9721 0.6556 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8903 0.4407 -1.5990 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0382 -0.7171 -2.5745 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1896 -1.5728 -1.2409 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4346 2.9453 2.3956 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7744 3.8874 1.5278 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0670 1.1523 -2.1804 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9950 0.1036 -3.2727 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6283 2.5881 0.8212 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0140 -0.3752 0.0339 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5419 1.3057 0.0770 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0334 0.3241 -1.8487 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5606 -0.2259 -2.6779 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8335 -1.3779 -2.3140 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2274 -2.1359 0.1082 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4359 -0.4537 0.6376 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2222 -1.5044 1.4007 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2490 -2.6536 -1.0935 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 9 1 0 0 0 0
2 39 1 0 0 0 0
3 17 1 0 0 0 0
3 18 1 0 0 0 0
4 17 2 0 0 0 0
5 23 1 0 0 0 0
5 53 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 12 1 0 0 0 0
7 9 1 0 0 0 0
7 26 1 0 0 0 0
8 10 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 14 1 0 0 0 0
9 29 1 0 0 0 0
10 11 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 13 1 0 0 0 0
11 16 1 0 0 0 0
11 32 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 15 1 0 0 0 0
13 17 1 0 0 0 0
13 36 1 0 0 0 0
14 15 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 19 2 0 0 0 0
16 18 1 0 0 0 0
16 20 2 0 0 0 0
18 40 1 0 0 0 0
18 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 44 1 0 0 0 0
21 22 2 0 0 0 0
21 45 1 0 0 0 0
22 23 1 0 0 0 0
22 46 1 0 0 0 0
23 24 1 0 0 0 0
23 25 1 0 0 0 0
24 47 1 0 0 0 0
24 48 1 0 0 0 0
24 49 1 0 0 0 0
25 50 1 0 0 0 0
25 51 1 0 0 0 0
25 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,4R,6S,7R,10R,14E)-7-hydroxy-14-[(E)-4-hydroxy-4-methylpent-2-enylidene]-4-methyl-9-methylidene-5,12-dioxatricyclo[8.4.0.04,6]tetradecan-11-one
4.2 InChl
InChI=1S/C20H28O5/c1-12-10-15(21)17-20(4,25-17)9-7-14-13(6-5-8-19(2,3)23)11-24-18(22)16(12)14/h5-6,8,14-17,21,23H,1,7,9-11H2,2-4H3/b8-5+,13-6-/t14-,15-,16+,17+,20-/m1/s1
4.3 InChlKey
CHWOLNBRUULGCY-ABBOCTBQSA-N
4.4 Canonical SMILES
C[C@@]12CC[C@H]\3[C@H](C(=C)C[C@H]([C@@H]1O2)O)C(=O)OC/C3=C/C=C/C(C)(C)O
4.5 lsomeric SMILES
-
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
