3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
78 83 0 1 0 0 0 0 0999 V2000
-5.7160 0.1289 0.9846 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3810 -1.4632 0.6787 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1851 -2.6048 1.1266 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1195 -2.1210 0.6986 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9277 0.9421 0.2679 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5783 0.9167 -0.3567 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1532 -0.6033 0.2838 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5886 -0.4639 0.0311 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8714 0.5755 -0.4635 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5255 1.1610 0.5320 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8918 -0.2433 0.2758 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3610 -0.2715 0.2320 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8036 2.0360 -0.4009 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3027 2.2710 -0.0882 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2922 1.9462 -0.0598 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4516 0.5207 -0.4771 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8148 2.2396 -0.3152 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6379 -1.9606 -0.3445 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0522 1.1455 0.1981 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5157 -0.9950 -0.9344 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0382 -0.7950 -1.0592 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7280 -1.5533 0.6817 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8563 1.2818 1.7907 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5645 0.7173 -1.9029 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9677 -0.9496 -0.5853 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7446 -1.3688 0.7098 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3565 0.6815 -1.2109 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4975 -0.6293 1.7936 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9186 -1.8811 -1.1822 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3784 1.5118 2.0370 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1055 1.2501 0.7152 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9342 1.2623 -1.7579 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6994 -1.0548 0.2808 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6412 -1.6294 -2.1793 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4935 -0.6678 -1.0438 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5748 0.4526 -1.5186 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1768 -0.8515 1.1501 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4419 3.0348 -0.1284 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7334 1.9761 -1.4904 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8770 3.0505 -0.7334 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1412 2.6250 0.9307 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8002 2.7477 -0.6072 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4528 2.1587 1.0009 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2257 3.2284 -0.0723 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0050 2.0982 -1.3821 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7830 -2.7089 0.4459 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8666 -2.3875 -0.9982 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5191 2.1143 0.4065 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0455 -0.6822 -1.8715 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2967 -2.0665 -0.8281 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1563 0.6449 2.3379 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5557 2.3201 1.9615 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8149 1.1960 2.2937 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0009 1.4989 -2.4183 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5686 0.7639 -2.3325 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1553 -0.2515 -2.2036 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8629 -0.9810 -1.2184 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3136 -2.1974 1.1215 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4237 0.8266 -1.4270 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7895 1.1794 -2.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6415 0.3655 2.2162 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4229 -1.1719 1.9988 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7271 -1.1259 2.3894 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3279 -2.8948 -1.2753 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6700 -1.5532 -2.1990 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7584 2.5190 2.2419 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3392 1.4706 2.3759 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9394 0.8147 2.6695 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7950 0.8402 1.6787 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1982 1.1704 0.6657 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8676 2.3191 0.7186 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6257 2.3123 -1.7648 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0283 1.2502 -1.8311 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5399 0.7920 -2.6657 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2352 -1.3355 -3.1531 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7307 -1.5181 -2.2185 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4321 -2.6948 -2.0322 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7061 -2.3688 0.5384 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
1 33 1 0 0 0 0
2 25 1 0 0 0 0
2 78 1 0 0 0 0
3 22 2 0 0 0 0
4 33 2 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 13 1 0 0 0 0
5 23 1 0 0 0 0
6 12 1 0 0 0 0
6 14 1 0 0 0 0
6 24 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 18 1 0 0 0 0
7 28 1 0 0 0 0
8 22 1 0 0 0 0
8 35 1 0 0 0 0
9 15 1 0 0 0 0
9 16 1 0 0 0 0
9 36 1 0 0 0 0
10 11 1 0 0 0 0
10 17 1 0 0 0 0
10 19 1 0 0 0 0
10 30 1 0 0 0 0
11 12 1 0 0 0 0
11 20 1 0 0 0 0
11 37 1 0 0 0 0
12 26 2 0 0 0 0
13 15 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
14 17 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
16 25 1 0 0 0 0
16 31 1 0 0 0 0
16 32 1 0 0 0 0
17 44 1 0 0 0 0
17 45 1 0 0 0 0
18 29 1 0 0 0 0
18 46 1 0 0 0 0
18 47 1 0 0 0 0
19 27 1 0 0 0 0
19 48 1 0 0 0 0
20 21 1 0 0 0 0
20 49 1 0 0 0 0
20 50 1 0 0 0 0
21 27 1 0 0 0 0
21 33 1 0 0 0 0
21 34 1 0 0 0 0
22 26 1 0 0 0 0
23 51 1 0 0 0 0
23 52 1 0 0 0 0
23 53 1 0 0 0 0
24 54 1 0 0 0 0
24 55 1 0 0 0 0
24 56 1 0 0 0 0
25 29 1 0 0 0 0
25 57 1 0 0 0 0
26 58 1 0 0 0 0
27 59 1 0 0 0 0
27 60 1 0 0 0 0
28 61 1 0 0 0 0
28 62 1 0 0 0 0
28 63 1 0 0 0 0
29 64 1 0 0 0 0
29 65 1 0 0 0 0
30 66 1 0 0 0 0
30 67 1 0 0 0 0
30 68 1 0 0 0 0
31 69 1 0 0 0 0
31 70 1 0 0 0 0
31 71 1 0 0 0 0
32 72 1 0 0 0 0
32 73 1 0 0 0 0
32 74 1 0 0 0 0
34 75 1 0 0 0 0
34 76 1 0 0 0 0
34 77 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,2R,5S,6R,9R,11S,14S,15R,19S,21R)-11-hydroxy-2,5,6,10,10,14,21-heptamethyl-23-oxahexacyclo[19.2.1.02,19.05,18.06,15.09,14]tetracos-17-ene-16,22-dione
4.2 InChl
InChI=1S/C30H44O4/c1-25(2)20-8-11-30(7)23(28(20,5)10-9-21(25)32)19(31)14-17-18-15-26(3)16-22(34-24(26)33)27(18,4)12-13-29(17,30)6/h14,18,20-23,32H,8-13,15-16H2,1-7H3/t18-,20-,21-,22+,23+,26+,27+,28-,29+,30+/m0/s1
4.3 InChlKey
SSHDNSCEQSPWIM-FVTWEACWSA-N
4.4 Canonical SMILES
CC1(C2CCC3(C(C2(CCC1O)C)C(=O)C=C4C3(CCC5(C4CC6(CC5OC6=O)C)C)C)C)C
4.5 lsomeric SMILES
C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2C(=O)C=C4[C@]3(CC[C@@]5([C@H]4C[C@@]6(C[C@H]5OC6=O)C)C)C)C)(C)C)O
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 |
| 粗毛甘草 |
Hirsute Licorice |
Glycyrrhiza aspera |
| 冬瓜皮 |
Chinese Waxgourd Peel |
Exocarpium Benincasae |
| 甘草 |
Root of Ural Licorice |
Radix Glycyrrhizae |
| 光果甘草 |
Licorice |
Glycyrrhiza glabra |
| 鸡骨草 |
Canton Love-pea Vine |
Herba Abri |
7. 相关靶点
8. 相关疾病
