3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
72 74 0 1 0 0 0 0 0999 V2000
-1.6786 1.2264 -0.2528 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4458 0.0190 0.5631 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6217 4.5673 -0.8776 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4432 -3.6323 0.9234 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5759 3.3158 -0.7892 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5863 1.6839 1.1993 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1096 1.2943 -0.2144 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9152 2.9962 1.6326 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4023 2.9220 1.4508 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0568 2.4824 0.0287 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6201 -0.0438 -0.6425 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1072 1.8189 1.2943 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4175 2.3179 -0.1468 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7911 -2.5643 -0.1538 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3525 -1.1393 0.0943 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7762 -3.5781 0.4206 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3266 -3.4564 -0.1101 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4169 -0.0197 -1.9159 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0637 1.1669 0.1119 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2001 3.5076 -0.6370 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1630 -2.7855 0.4929 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2631 -3.6250 -1.6411 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4503 -4.4909 0.6083 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5038 1.0398 -0.0700 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1889 2.1094 -0.5082 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1438 -3.5151 -2.2142 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2665 -0.1753 0.1884 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4256 4.4059 -1.2591 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8087 -0.4026 1.4534 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4554 -1.1101 -0.8295 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5399 -1.5644 1.7005 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1866 -2.2719 -0.5826 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7289 -2.4991 0.6823 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2652 0.9281 1.9278 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4303 2.0618 -0.9322 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3086 3.8306 1.0379 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1491 3.2147 2.6813 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9540 3.8962 1.6784 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0052 2.2022 2.1787 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4392 3.2076 -0.7006 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6075 0.8649 1.1011 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4046 2.1462 2.2964 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4850 2.5529 0.5745 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8951 -2.7489 -1.2277 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7692 -1.0095 1.0051 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1437 -4.5929 0.2148 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7560 -3.4802 1.5151 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9357 -2.4648 0.1474 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2711 0.6584 -1.8158 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8147 -1.0000 -2.1894 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7925 0.3273 -2.7459 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1290 -2.6213 1.5761 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5116 -3.8091 0.3184 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9126 -2.1051 0.0738 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6928 -4.5915 -1.9307 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8698 -2.8504 -2.1225 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5564 -4.4030 1.6951 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6097 -4.3438 0.3791 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7256 -5.5116 0.3225 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2636 2.0820 -0.6655 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6247 -2.5845 -1.8972 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1035 -3.5192 -3.3084 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7721 -4.3561 -1.9071 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9185 4.1003 -2.1875 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1788 4.6265 -0.4959 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8447 5.3118 -1.4515 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4928 0.2016 0.7272 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6699 0.3158 2.2579 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0380 -0.9488 -1.8206 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9598 -1.7359 2.6878 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3258 -2.9926 -1.3839 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4736 -4.1645 0.1098 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 10 1 0 0 0 0
2 19 1 0 0 0 0
2 67 1 0 0 0 0
3 20 2 0 0 0 0
4 33 1 0 0 0 0
4 72 1 0 0 0 0
5 20 1 0 0 0 0
5 25 1 0 0 0 0
5 28 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
6 34 1 0 0 0 0
7 11 1 0 0 0 0
7 35 1 0 0 0 0
8 9 1 0 0 0 0
8 36 1 0 0 0 0
8 37 1 0 0 0 0
9 10 1 0 0 0 0
9 38 1 0 0 0 0
9 39 1 0 0 0 0
10 13 1 0 0 0 0
10 40 1 0 0 0 0
11 15 2 0 0 0 0
11 18 1 0 0 0 0
12 41 1 0 0 0 0
12 42 1 0 0 0 0
12 43 1 0 0 0 0
13 19 2 0 0 0 0
13 20 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
14 21 1 0 0 0 0
14 44 1 0 0 0 0
15 45 1 0 0 0 0
16 17 1 0 0 0 0
16 46 1 0 0 0 0
16 47 1 0 0 0 0
17 22 1 0 0 0 0
17 23 1 0 0 0 0
17 48 1 0 0 0 0
18 49 1 0 0 0 0
18 50 1 0 0 0 0
18 51 1 0 0 0 0
19 24 1 0 0 0 0
21 52 1 0 0 0 0
21 53 1 0 0 0 0
21 54 1 0 0 0 0
22 26 1 0 0 0 0
22 55 1 0 0 0 0
22 56 1 0 0 0 0
23 57 1 0 0 0 0
23 58 1 0 0 0 0
23 59 1 0 0 0 0
24 25 2 0 0 0 0
24 27 1 0 0 0 0
25 60 1 0 0 0 0
26 61 1 0 0 0 0
26 62 1 0 0 0 0
26 63 1 0 0 0 0
27 29 2 0 0 0 0
27 30 1 0 0 0 0
28 64 1 0 0 0 0
28 65 1 0 0 0 0
28 66 1 0 0 0 0
29 31 1 0 0 0 0
29 68 1 0 0 0 0
30 32 2 0 0 0 0
30 69 1 0 0 0 0
31 33 2 0 0 0 0
31 70 1 0 0 0 0
32 33 1 0 0 0 0
32 71 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[(2S,5R,6R)-6-[(E,4R,6S)-4,6-dimethyloct-2-en-2-yl]-5-methyloxan-2-yl]-4-hydroxy-5-(4-hydroxyphenyl)-1-methylpyridin-2-one
4.2 InChl
InChI=1S/C28H39NO4/c1-7-17(2)14-18(3)15-20(5)27-19(4)8-13-24(33-27)25-26(31)23(16-29(6)28(25)32)21-9-11-22(30)12-10-21/h9-12,15-19,24,27,30-31H,7-8,13-14H2,1-6H3/b20-15+/t17-,18+,19+,24-,27+/m0/s1
4.3 InChlKey
FVYDVAOTXPELMH-SPRAOHHPSA-N
4.4 Canonical SMILES
CCC(C)CC(C)C=C(C)C1C(CCC(O1)C2=C(C(=CN(C2=O)C)C3=CC=C(C=C3)O)O)C
4.5 lsomeric SMILES
CC[C@H](C)C[C@@H](C)/C=C(\C)/[C@H]1[C@@H](CC[C@H](O1)C2=C(C(=CN(C2=O)C)C3=CC=C(C=C3)O)O)C
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
