3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 60 0 1 0 0 0 0 0999 V2000
-2.9021 -1.0404 -1.8634 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5451 -1.9025 -0.3862 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0282 -0.6025 0.8875 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8245 2.7285 1.4034 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7226 -0.9797 -1.8859 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9965 1.7870 -2.3707 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4179 0.5674 -0.2934 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6432 0.4581 3.5765 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1925 -0.5568 0.1685 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8629 -0.2871 -0.6412 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7543 1.2169 -1.0420 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2941 0.3913 1.3845 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8560 2.1492 0.1696 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0838 1.8367 0.9908 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2617 -2.0139 0.6894 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4469 -0.3585 -0.7226 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6280 -0.7259 0.1104 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4886 1.5490 -1.8483 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8124 -1.7075 -0.3017 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7040 -0.0668 -1.4727 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0767 -0.5961 -0.1809 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3023 1.3191 -1.2214 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2396 1.3215 -0.0092 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4135 -2.1399 0.4472 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5236 0.7073 1.2033 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4419 0.5667 2.4117 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3529 -3.6211 0.7970 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5890 1.4437 -1.7187 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2780 0.3020 1.8613 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5453 0.1475 2.1471 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9796 2.0747 0.8221 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9251 3.1896 -0.1694 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2372 -2.7469 -0.1228 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1931 -2.1826 1.2437 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4422 -2.2425 1.3786 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4391 -1.0324 -1.5860 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5366 0.6649 -1.0979 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3634 -0.5695 -0.1584 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4009 -0.2219 1.0462 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3971 0.9058 -2.7293 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5247 2.5857 -2.2014 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5800 1.4404 -1.2475 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1544 -1.9575 -1.6702 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9946 -2.2401 -1.2306 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9665 -0.0386 -2.2824 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4787 2.0195 -1.0325 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2662 0.0940 0.0916 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5617 2.3475 0.2038 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5158 -1.5934 1.3948 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6636 1.3331 1.4777 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0698 -0.3275 2.3431 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0744 1.4522 2.5298 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2994 -4.2405 -0.1059 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2632 -3.9221 1.3271 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5107 -3.8501 1.4297 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1471 -0.6013 -2.6747 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3462 2.6704 -2.1637 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0635 0.7454 0.4110 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2484 0.3739 4.3329 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 43 1 0 0 0 0
2 21 1 0 0 0 0
2 24 1 0 0 0 0
3 21 1 0 0 0 0
3 25 1 0 0 0 0
4 14 2 0 0 0 0
5 20 1 0 0 0 0
5 56 1 0 0 0 0
6 22 1 0 0 0 0
6 57 1 0 0 0 0
7 23 1 0 0 0 0
7 58 1 0 0 0 0
8 26 1 0 0 0 0
8 59 1 0 0 0 0
9 10 1 0 0 0 0
9 12 1 0 0 0 0
9 15 1 0 0 0 0
9 16 1 0 0 0 0
10 11 1 0 0 0 0
10 17 1 0 0 0 0
11 13 1 0 0 0 0
11 18 1 0 0 0 0
11 28 1 0 0 0 0
12 14 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
13 14 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
15 33 1 0 0 0 0
15 34 1 0 0 0 0
15 35 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
17 19 2 0 0 0 0
17 39 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
19 24 1 0 0 0 0
19 44 1 0 0 0 0
20 21 1 0 0 0 0
20 22 1 0 0 0 0
20 45 1 0 0 0 0
21 47 1 0 0 0 0
22 23 1 0 0 0 0
22 46 1 0 0 0 0
23 25 1 0 0 0 0
23 48 1 0 0 0 0
24 27 1 0 0 0 0
24 49 1 0 0 0 0
25 26 1 0 0 0 0
25 50 1 0 0 0 0
26 51 1 0 0 0 0
26 52 1 0 0 0 0
27 53 1 0 0 0 0
27 54 1 0 0 0 0
27 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4R,5R)-4-hydroxy-3,3,5-trimethyl-4-[(E,3R)-3-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-1-enyl]cyclohexan-1-one
4.2 InChl
InChI=1S/C19H32O8/c1-10-7-12(21)8-18(3,4)19(10,25)6-5-11(2)26-17-16(24)15(23)14(22)13(9-20)27-17/h5-6,10-11,13-17,20,22-25H,7-9H2,1-4H3/b6-5+/t10-,11-,13+,14-,15-,16-,17+,19+/m1/s1
4.3 InChlKey
QFTPTUOKFIIFJH-LJWGWQCVSA-N
4.4 Canonical SMILES
C[C@@H]1CC(=O)CC([C@@]1(/C=C/[C@@H](C)O[C@@H]2[C@@H]([C@@H]([C@@H]([C@@H](O2)CO)O)O)O)O)(C)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
