3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 49 0 1 0 0 0 0 0999 V2000
2.9219 -0.7542 0.4028 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5936 -0.6816 0.2690 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1946 3.3343 0.1252 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5293 1.7012 -0.3626 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7572 1.9441 -0.7733 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0768 -2.4565 0.2819 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1842 -0.4674 -1.4386 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1378 2.0002 -0.3821 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3140 1.2202 0.2056 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8029 1.3643 0.0063 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1752 -0.2754 -0.0883 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8101 -0.1430 -0.2477 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2749 -1.0882 0.5876 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5197 -2.0867 0.0724 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7873 -2.6269 0.6463 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0146 -2.0416 -0.0217 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4716 -2.7934 -1.2497 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7240 -0.9745 0.3941 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9592 -0.4216 -0.2385 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8911 0.2126 0.7403 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7091 1.2515 0.4887 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7148 1.8822 -0.8806 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6520 1.9004 1.4631 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2257 2.0831 -1.4718 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3675 1.3937 1.2873 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5690 1.5690 1.0585 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2235 -0.4714 -1.1682 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8440 -0.3497 -1.3262 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2407 -0.9810 1.6769 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2686 -0.7968 0.2355 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0953 3.2948 1.0918 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4972 1.5399 -1.3210 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7781 2.9040 -0.6184 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5860 -2.3154 -0.9981 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3493 -2.5851 0.5865 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8271 -2.3728 1.7139 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8036 -3.7213 0.5923 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1895 -2.7026 0.5949 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1442 -3.8385 -1.2119 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5606 -2.8349 -1.3445 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0421 -2.3445 -2.1510 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4123 -0.4806 1.3125 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8626 -0.1944 1.7487 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7198 1.9263 -1.3334 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4000 1.3469 -1.5455 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0557 2.9225 -0.8222 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3789 2.9482 1.6231 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6792 1.8564 1.0873 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6291 1.3960 2.4348 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 12 1 0 0 0 0
2 12 1 0 0 0 0
2 14 1 0 0 0 0
3 8 1 0 0 0 0
3 31 1 0 0 0 0
4 9 1 0 0 0 0
4 32 1 0 0 0 0
5 10 1 0 0 0 0
5 33 1 0 0 0 0
6 13 1 0 0 0 0
6 38 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 24 1 0 0 0 0
9 11 1 0 0 0 0
9 25 1 0 0 0 0
10 12 1 0 0 0 0
10 26 1 0 0 0 0
11 13 1 0 0 0 0
11 27 1 0 0 0 0
12 28 1 0 0 0 0
13 29 1 0 0 0 0
13 30 1 0 0 0 0
14 15 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
15 16 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
16 17 1 0 0 0 0
16 18 2 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
18 19 1 0 0 0 0
18 42 1 0 0 0 0
19 20 1 0 0 0 0
20 21 2 0 0 0 0
20 43 1 0 0 0 0
21 22 1 0 0 0 0
21 23 1 0 0 0 0
22 44 1 0 0 0 0
22 45 1 0 0 0 0
22 46 1 0 0 0 0
23 47 1 0 0 0 0
23 48 1 0 0 0 0
23 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(5E)-2,6-dimethyl-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyocta-2,5-dien-4-one
4.2 InChl
InChI=1S/C16H26O7/c1-9(2)6-11(18)7-10(3)4-5-22-16-15(21)14(20)13(19)12(8-17)23-16/h6-7,12-17,19-21H,4-5,8H2,1-3H3/b10-7+/t12-,13-,14+,15-,16-/m1/s1
4.3 InChlKey
OGCTZYQISGLJOL-HKJZBFBISA-N
4.4 Canonical SMILES
CC(=CC(=O)/C=C(\C)/CCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)C
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
