3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
71 76 0 1 0 0 0 0 0999 V2000
-3.0032 2.6051 0.1058 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5613 1.2564 1.6462 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2673 -2.3992 1.5235 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2701 -1.0287 -0.6832 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5034 -1.3240 -0.7670 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0074 0.5914 -0.9597 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5251 0.8143 -0.6553 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6012 -0.3728 0.1298 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2930 -0.4948 -0.7315 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7604 1.8791 -1.0926 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1543 2.0117 -0.5416 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1657 -0.5027 -0.0436 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.7994 0.9064 0.2635 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6971 0.0783 -0.4201 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7822 -1.6942 0.1484 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2648 -1.4620 0.3204 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2820 1.7851 -1.5119 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7462 1.3879 -1.2437 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2731 -1.1838 -2.1205 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3279 0.8980 0.0601 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8839 -0.8355 -0.6891 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.5179 -1.0125 -1.4646 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8477 -1.4854 0.9442 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9801 -0.2820 0.7183 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1934 -0.1267 -0.3735 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.3194 -1.3591 1.1560 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7684 -2.1268 0.1212 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2706 0.2759 1.0885 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6436 0.8165 1.3793 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5394 -0.7124 -0.3166 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7116 0.3885 0.6766 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6901 1.8214 2.4967 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1195 0.8867 0.8362 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0937 0.1074 -1.9380 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4716 1.2089 0.3735 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4276 0.0812 1.1167 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5095 2.4376 -1.9847 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8446 2.6918 -1.0215 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6859 0.3577 0.6421 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9673 -2.2722 -0.7622 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0854 -2.3274 0.9846 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0855 -1.0687 1.3293 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2072 -2.4449 0.2776 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0960 2.8279 -1.2351 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0443 1.6774 -2.5760 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2682 1.2601 -2.1989 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2644 2.1761 -0.6863 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7376 -1.4334 -2.4535 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7167 -0.5607 -2.9033 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8274 -2.1274 -2.1079 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5867 0.8971 -1.0055 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7636 1.8084 0.4916 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9245 -1.1207 -1.7482 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5789 -1.2616 -1.5718 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2908 -0.2765 -2.2410 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9725 -1.9321 -1.7000 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9626 2.1271 1.8098 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0565 -0.2360 0.8598 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3180 0.7468 -1.0259 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8317 -2.1709 1.6589 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3993 -1.9566 1.1375 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1124 -2.8446 -0.3772 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7280 -2.6474 0.2110 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0974 -0.5607 1.7739 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5359 1.0564 1.3098 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7025 2.0445 2.8404 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1435 1.4399 3.3663 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2218 2.7590 2.1804 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1752 1.8607 1.3285 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5938 1.0152 -0.1432 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7124 0.1713 1.4149 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 11 1 0 0 0 0
2 13 1 0 0 0 0
2 57 1 0 0 0 0
3 23 2 0 0 0 0
4 25 1 0 0 0 0
4 30 1 0 0 0 0
5 30 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 10 1 0 0 0 0
6 34 1 0 0 0 0
7 9 1 0 0 0 0
7 17 1 0 0 0 0
7 35 1 0 0 0 0
8 12 1 0 0 0 0
8 15 1 0 0 0 0
8 36 1 0 0 0 0
9 14 1 0 0 0 0
9 16 1 0 0 0 0
9 19 1 0 0 0 0
10 11 1 0 0 0 0
10 37 1 0 0 0 0
11 13 1 0 0 0 0
11 38 1 0 0 0 0
12 13 1 0 0 0 0
12 22 1 0 0 0 0
12 23 1 0 0 0 0
13 20 1 0 0 0 0
14 18 1 0 0 0 0
14 21 1 0 0 0 0
14 39 1 0 0 0 0
15 16 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
17 18 1 0 0 0 0
17 44 1 0 0 0 0
17 45 1 0 0 0 0
18 46 1 0 0 0 0
18 47 1 0 0 0 0
19 48 1 0 0 0 0
19 49 1 0 0 0 0
19 50 1 0 0 0 0
20 24 1 0 0 0 0
20 51 1 0 0 0 0
20 52 1 0 0 0 0
21 25 1 0 0 0 0
21 27 1 0 0 0 0
21 53 1 0 0 0 0
22 54 1 0 0 0 0
22 55 1 0 0 0 0
22 56 1 0 0 0 0
23 26 1 0 0 0 0
24 26 2 0 0 0 0
24 58 1 0 0 0 0
25 28 1 0 0 0 0
25 59 1 0 0 0 0
26 60 1 0 0 0 0
27 61 1 0 0 0 0
27 62 1 0 0 0 0
27 63 1 0 0 0 0
28 29 1 0 0 0 0
28 64 1 0 0 0 0
28 65 1 0 0 0 0
29 31 2 0 0 0 0
29 32 1 0 0 0 0
30 31 1 0 0 0 0
31 33 1 0 0 0 0
32 66 1 0 0 0 0
32 67 1 0 0 0 0
32 68 1 0 0 0 0
33 69 1 0 0 0 0
33 70 1 0 0 0 0
33 71 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,2S,4S,5R,10R,11S,14R,15R,18S)-15-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-5-hydroxy-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-7-en-9-one
4.2 InChl
InChI=1S/C28H38O5/c1-14-13-20(32-25(30)15(14)2)16(3)17-8-9-18-22-19(10-12-26(17,18)4)27(5)21(29)7-6-11-28(27,31)24-23(22)33-24/h6-7,16-20,22-24,31H,8-13H2,1-5H3/t16-,17+,18-,19-,20+,22-,23-,24-,26+,27-,28-/m0/s1
4.3 InChlKey
ZTEVDTFJUUJBLP-MBMSZCMESA-N
4.4 Canonical SMILES
CC1=C(C(=O)OC(C1)C(C)C2CCC3C2(CCC4C3C5C(O5)C6(C4(C(=O)C=CC6)C)O)C)C
4.5 lsomeric SMILES
CC1=C(C(=O)O[C@H](C1)[C@@H](C)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3[C@H]5[C@H](O5)[C@@]6([C@@]4(C(=O)C=CC6)C)O)C)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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 催眠睡茄 |
Somniferous Withania |
Withania somnifera |
| 枸杞叶 |
Chinese Wolfberry Leaf |
Lycium chinense |
7. 相关靶点
8. 相关疾病
