3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 56 0 1 0 0 0 0 0999 V2000
-3.5454 2.2779 -0.0777 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3290 -3.3220 0.8903 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4829 -0.0365 -1.9752 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1457 -1.4492 0.8532 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1569 -0.1344 -0.5126 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0970 -1.6384 1.7488 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3293 -0.5756 -0.8358 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2208 0.5463 -0.1685 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7759 0.2965 -0.1661 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9910 -1.9872 -0.6333 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0678 -0.5249 -0.1547 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8991 1.9764 -0.6438 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8273 -2.0140 0.6560 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0236 -1.0791 0.5023 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0881 -0.3334 -2.3429 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9703 0.5300 -0.7678 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4750 1.4391 0.6013 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1208 0.9187 0.1135 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3974 0.2345 -1.5755 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5194 3.0084 0.2936 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0101 -3.1698 -0.6905 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8809 2.6348 0.7869 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9024 1.9819 1.1673 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8851 1.2639 1.1089 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2470 -0.0100 0.2879 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2072 -0.8341 1.5346 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9444 0.5365 0.8995 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6814 -2.1645 -1.4689 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9557 -0.3606 0.9240 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6035 -1.4728 -0.2488 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1349 2.2642 -0.6165 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2575 2.1423 -1.6651 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2377 -1.7159 1.5292 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5665 -1.0941 -2.7820 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0302 -0.4389 -2.8912 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2644 0.6630 -2.6179 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5160 1.4399 -1.1070 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0509 -0.6270 -2.1494 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4875 0.1261 -1.5299 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1908 1.1371 -2.1589 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8722 3.1483 1.1688 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5714 3.9757 -0.2196 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5734 -3.2652 0.2311 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5594 -4.1106 -0.8129 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6695 -3.0941 -1.5447 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4078 3.4170 1.3291 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5197 1.9853 2.0567 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9022 2.3676 1.3194 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3405 2.2189 1.3954 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5341 0.8275 0.3447 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8980 0.6261 1.9979 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7793 -3.3122 1.7523 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0632 0.6250 -2.3899 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3448 -0.6680 2.1985 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 23 1 0 0 0 0
2 13 1 0 0 0 0
2 52 1 0 0 0 0
3 16 1 0 0 0 0
3 53 1 0 0 0 0
4 14 2 0 0 0 0
5 25 2 0 0 0 0
6 26 2 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
7 15 1 0 0 0 0
8 9 1 0 0 0 0
8 12 1 0 0 0 0
8 27 1 0 0 0 0
9 14 1 0 0 0 0
9 17 1 0 0 0 0
9 19 1 0 0 0 0
10 13 1 0 0 0 0
10 21 1 0 0 0 0
10 28 1 0 0 0 0
11 16 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 20 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 14 1 0 0 0 0
13 33 1 0 0 0 0
15 34 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
16 18 1 0 0 0 0
16 37 1 0 0 0 0
17 22 2 0 0 0 0
17 24 1 0 0 0 0
18 23 1 0 0 0 0
18 25 1 0 0 0 0
19 38 1 0 0 0 0
19 39 1 0 0 0 0
19 40 1 0 0 0 0
20 22 1 0 0 0 0
20 41 1 0 0 0 0
20 42 1 0 0 0 0
21 43 1 0 0 0 0
21 44 1 0 0 0 0
21 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
24 49 1 0 0 0 0
24 50 1 0 0 0 0
24 51 1 0 0 0 0
25 26 1 0 0 0 0
26 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[(2R)-2-[(1R)-2-[(1S,2S,3R,4aS,8aS)-3-hydroxy-1,2,4a,5-tetramethyl-4-oxo-3,7,8,8a-tetrahydro-2H-naphthalen-1-yl]-1-hydroxyethyl]oxiran-2-yl]-2-oxoacetaldehyde
4.2 InChl
InChI=1S/C20H28O6/c1-11-6-5-7-13-18(3,12(2)16(24)17(25)19(11,13)4)8-14(22)20(10-26-20)15(23)9-21/h6,9,12-14,16,22,24H,5,7-8,10H2,1-4H3/t12-,13+,14-,16-,18-,19-,20-/m1/s1
4.3 InChlKey
ISTOHHFNKVUOKP-UKMGTTNKSA-N
4.4 Canonical SMILES
C[C@@H]1[C@H](C(=O)[C@]2([C@H]([C@]1(C)C[C@H]([C@]3(CO3)C(=O)C=O)O)CCC=C2C)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
