3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
63 65 0 1 0 0 0 0 0999 V2000
4.1789 1.6483 0.3300 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4878 -1.0367 0.6746 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0059 1.9777 -2.1201 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4029 -1.8747 -0.4526 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4403 -0.0383 2.0953 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4577 2.4585 1.8974 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7838 2.8300 -0.0421 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4403 0.8325 -1.6632 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9838 0.4778 -0.4810 C 0 0 2 0 0 0 0 0 0 0 0 0
5.2877 1.2603 -0.4939 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0009 0.6454 -1.6126 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8533 -0.7999 0.3057 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5921 0.3026 -1.1319 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5841 -1.0569 -0.4352 C 0 0 2 0 0 0 0 0 0 0 0 0
6.5024 0.8443 0.2559 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1987 -1.3865 0.1035 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1351 -2.7657 0.8214 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3300 -0.1803 -0.4801 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2038 -0.2683 1.0731 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2668 -3.0746 1.3578 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5671 -3.9003 -0.1182 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4076 0.5574 0.7838 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4686 -0.0115 0.0793 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4837 1.8842 1.2079 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6056 0.7463 -0.2015 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6207 2.6419 0.9273 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6817 2.0731 0.2226 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7024 0.1336 -0.9385 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9863 -1.3822 -0.8308 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1383 -1.7911 -1.7500 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3035 -1.7468 0.6162 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5213 1.8744 -1.3542 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2920 -0.0214 -2.4328 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4110 -0.7397 1.2451 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2801 1.1053 -0.4528 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8921 0.3193 -1.9758 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9042 -1.8221 -1.1512 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1184 1.7358 0.4256 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2536 0.4626 1.2520 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4704 -1.4144 -0.7616 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8146 -2.7616 1.6835 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3601 2.0168 -2.8461 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7880 -1.1165 -0.6278 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2423 -0.4072 0.0808 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6241 0.1903 -1.4679 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7337 -2.5336 0.1811 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9982 -3.1471 0.5468 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2697 -4.0342 1.8872 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6073 -2.3178 2.0705 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0034 -3.8822 -1.0528 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6322 -3.8386 -0.3599 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4084 -4.8763 0.3538 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4200 -1.0400 -0.2489 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6726 3.6754 1.2610 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3044 1.8595 1.9379 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1032 -1.9309 -1.1744 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6550 3.7199 0.3285 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9163 -1.5364 -2.7921 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3112 -2.8713 -1.6989 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0703 -1.2855 -1.4739 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4554 -1.5674 1.2833 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5641 -2.8074 0.7005 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1477 -1.1595 0.9948 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 10 1 0 0 0 0
2 12 1 0 0 0 0
2 14 1 0 0 0 0
3 11 1 0 0 0 0
3 42 1 0 0 0 0
4 12 1 0 0 0 0
4 46 1 0 0 0 0
5 19 2 0 0 0 0
6 24 1 0 0 0 0
6 55 1 0 0 0 0
7 27 1 0 0 0 0
7 57 1 0 0 0 0
8 28 2 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
10 15 1 0 0 0 0
10 32 1 0 0 0 0
11 13 1 0 0 0 0
11 33 1 0 0 0 0
12 34 1 0 0 0 0
13 14 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 16 1 0 0 0 0
14 37 1 0 0 0 0
15 18 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
16 17 1 0 0 0 0
16 19 1 0 0 0 0
16 40 1 0 0 0 0
17 20 1 0 0 0 0
17 21 1 0 0 0 0
17 41 1 0 0 0 0
18 43 1 0 0 0 0
18 44 1 0 0 0 0
18 45 1 0 0 0 0
19 22 1 0 0 0 0
20 47 1 0 0 0 0
20 48 1 0 0 0 0
20 49 1 0 0 0 0
21 50 1 0 0 0 0
21 51 1 0 0 0 0
21 52 1 0 0 0 0
22 23 1 0 0 0 0
22 24 2 0 0 0 0
23 25 2 0 0 0 0
23 53 1 0 0 0 0
24 26 1 0 0 0 0
25 27 1 0 0 0 0
25 28 1 0 0 0 0
26 27 2 0 0 0 0
26 54 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
29 31 1 0 0 0 0
29 56 1 0 0 0 0
30 58 1 0 0 0 0
30 59 1 0 0 0 0
30 60 1 0 0 0 0
31 61 1 0 0 0 0
31 62 1 0 0 0 0
31 63 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[2,4-dihydroxy-5-(2-methylpropanoyl)phenyl]-2-[(2S,3S,4R,6R,8R)-2-ethyl-4,8-dihydroxy-1,7-dioxaspiro[2.5]octan-6-yl]-3-methylbutan-1-one
4.2 InChl
InChI=1S/C23H32O8/c1-6-18-23(31-18)17(26)9-16(30-22(23)29)19(10(2)3)21(28)13-7-12(20(27)11(4)5)14(24)8-15(13)25/h7-8,10-11,16-19,22,24-26,29H,6,9H2,1-5H3/t16-,17-,18+,19?,22-,23+/m1/s1
4.3 InChlKey
SLMNEPIXQVLESS-RZBOEENUSA-N
4.4 Canonical SMILES
CC[C@H]1[C@@]2(O1)[C@@H](C[C@@H](O[C@H]2O)C(C(C)C)C(=O)C3=C(C=C(C(=C3)C(=O)C(C)C)O)O)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
