3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
72 77 0 1 0 0 0 0 0999 V2000
-3.1832 -2.3620 -1.0095 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0137 -0.5381 -1.5225 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5294 0.0544 -2.1705 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3665 2.7913 -0.2043 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5904 -1.1896 -0.6474 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5883 -2.3051 1.0366 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8165 -0.8583 0.4237 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4651 -0.9340 -0.2913 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5753 0.4252 -0.0709 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4481 0.2736 0.0358 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6119 -2.1184 0.2695 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1021 -2.0638 0.0689 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0409 0.4593 0.5166 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8337 -0.7522 -0.1041 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7193 -0.1397 -0.7630 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6873 1.6758 0.1798 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2763 1.5449 -0.4356 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4415 -2.1371 -0.0457 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8464 -1.6571 -0.4704 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7780 0.4142 1.5483 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9955 0.6221 -0.4179 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.2657 -0.8423 0.4610 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0089 0.4136 2.0661 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8607 1.7218 0.1415 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1808 0.0726 -1.2077 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.9637 0.4859 0.4498 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3457 1.6587 0.2734 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8175 2.1152 -0.6867 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3674 1.0193 -1.2807 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0940 1.0693 0.0341 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4020 -1.2485 0.4403 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0733 0.0125 0.8699 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8274 2.3573 0.2872 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7178 -0.0409 2.2256 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6379 -0.7658 1.4996 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6959 -0.9406 -1.3676 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6753 0.3610 -1.1648 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2015 -2.9592 0.8131 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7096 -2.8831 0.4278 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6091 1.8840 1.2512 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1315 2.5634 -0.2754 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3817 1.5442 -1.5275 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2435 2.4651 -0.1759 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1280 -3.0074 -0.6316 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4404 -2.4332 1.0095 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5151 -1.8687 0.3701 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1883 -2.2214 -1.3449 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3395 -0.4406 1.9379 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3732 1.3110 1.7475 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1153 0.5080 2.1708 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2099 0.5000 0.6502 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2634 -1.2319 1.4860 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8605 -1.5418 -0.1409 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6639 -0.5512 2.4489 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3537 1.1921 2.4701 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9924 0.5927 2.5133 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4575 -1.3213 -1.8910 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9785 -0.6635 -2.5223 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8940 -0.1378 -2.2443 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0430 0.4777 0.5745 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8992 2.5897 0.2362 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5102 2.3362 -1.7131 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1133 2.5636 0.0090 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7168 2.6961 -0.4684 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1225 2.0063 -1.6802 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0878 0.6075 -2.0033 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4257 2.6260 -0.5905 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5200 2.3067 1.1302 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1150 3.1661 0.4781 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0548 -0.5333 2.9460 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9293 0.9485 2.6386 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6549 -0.6047 2.1787 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 12 1 0 0 0 0
2 14 1 0 0 0 0
2 57 1 0 0 0 0
3 15 1 0 0 0 0
3 58 1 0 0 0 0
4 24 2 0 0 0 0
5 25 1 0 0 0 0
5 31 1 0 0 0 0
6 31 2 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 11 1 0 0 0 0
7 35 1 0 0 0 0
8 10 1 0 0 0 0
8 18 1 0 0 0 0
8 36 1 0 0 0 0
9 13 1 0 0 0 0
9 16 1 0 0 0 0
9 37 1 0 0 0 0
10 15 1 0 0 0 0
10 17 1 0 0 0 0
10 20 1 0 0 0 0
11 12 1 0 0 0 0
11 38 1 0 0 0 0
12 14 1 0 0 0 0
12 39 1 0 0 0 0
13 14 1 0 0 0 0
13 23 1 0 0 0 0
13 24 1 0 0 0 0
14 22 1 0 0 0 0
15 19 1 0 0 0 0
15 21 1 0 0 0 0
16 17 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
18 19 1 0 0 0 0
18 44 1 0 0 0 0
18 45 1 0 0 0 0
19 46 1 0 0 0 0
19 47 1 0 0 0 0
20 48 1 0 0 0 0
20 49 1 0 0 0 0
20 50 1 0 0 0 0
21 25 1 0 0 0 0
21 28 1 0 0 0 0
21 51 1 0 0 0 0
22 26 1 0 0 0 0
22 52 1 0 0 0 0
22 53 1 0 0 0 0
23 54 1 0 0 0 0
23 55 1 0 0 0 0
23 56 1 0 0 0 0
24 27 1 0 0 0 0
25 29 1 0 0 0 0
25 59 1 0 0 0 0
26 27 2 0 0 0 0
26 60 1 0 0 0 0
27 61 1 0 0 0 0
28 62 1 0 0 0 0
28 63 1 0 0 0 0
28 64 1 0 0 0 0
29 30 1 0 0 0 0
29 65 1 0 0 0 0
29 66 1 0 0 0 0
30 32 2 0 0 0 0
30 33 1 0 0 0 0
31 32 1 0 0 0 0
32 34 1 0 0 0 0
33 67 1 0 0 0 0
33 68 1 0 0 0 0
33 69 1 0 0 0 0
34 70 1 0 0 0 0
34 71 1 0 0 0 0
34 72 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,2S,4S,5R,10R,11S,14S,15S,18S)-15-[(1R)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-5,15-dihydroxy-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-7-en-9-one
4.2 InChl
InChI=1S/C28H38O6/c1-14-13-19(33-24(30)15(14)2)16(3)27(31)12-9-17-21-18(8-11-25(17,27)4)26(5)20(29)7-6-10-28(26,32)23-22(21)34-23/h6-7,16-19,21-23,31-32H,8-13H2,1-5H3/t16-,17+,18+,19-,21+,22+,23+,25+,26+,27+,28+/m1/s1
4.3 InChlKey
FAZIYUIDUNHZRG-PCTWTJKKSA-N
4.4 Canonical SMILES
CC1=C(C(=O)OC(C1)C(C)C2(CCC3C2(CCC4C3C5C(O5)C6(C4(C(=O)C=CC6)C)O)C)O)C
4.5 lsomeric SMILES
CC1=C(C(=O)O[C@H](C1)[C@@H](C)[C@]2(CC[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)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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 催眠睡茄 |
Somniferous Withania |
Withania somnifera |
| 肥城酸浆 |
Philadelphia Groundcherry |
Physalis philadelphica |
7. 相关靶点
8. 相关疾病
