3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 56 0 1 0 0 0 0 0999 V2000
4.5804 -2.3972 0.1711 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4957 -0.5000 -1.0974 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9144 -1.3998 -0.0744 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2861 -1.8486 1.4861 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9610 -0.0133 -0.2887 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1974 0.5773 0.5044 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5840 -0.1400 0.2903 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3449 0.6499 0.3219 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9217 -1.5491 -0.0784 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3845 -1.6745 0.4623 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2493 2.1192 0.3889 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2450 -2.2452 -0.3753 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0096 0.2725 -1.8112 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9540 2.7674 0.8837 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2587 2.1718 0.2146 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2710 0.1984 -1.0492 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5765 0.3164 1.3978 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6660 0.0542 -0.1963 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8526 0.6367 0.5560 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1427 2.9638 -0.4140 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1392 0.0671 0.0602 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9546 0.5072 -0.8945 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7472 -1.1588 0.5929 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1237 -0.3755 -1.0508 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9631 0.3816 1.5647 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3330 0.4275 1.4009 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1553 -2.0064 -0.7153 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6387 -1.7696 0.9594 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1581 -1.8815 1.5166 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4496 2.4268 -0.6431 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0673 2.5240 0.9932 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1452 -3.3173 -0.1618 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4885 -2.1943 -1.4423 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1565 1.3306 -2.0418 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7864 -0.2891 -2.3269 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0797 -0.0337 -2.3010 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0149 3.8501 0.7203 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8633 2.6221 1.9678 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4786 1.2694 -1.1385 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6961 -0.1136 -1.9162 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1227 0.2297 2.3918 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4891 -0.2901 1.4135 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8890 1.3573 1.2652 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6726 -1.0325 -0.0569 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7870 0.2333 -1.2707 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9540 1.7200 0.5425 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7524 0.3896 1.6217 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7177 -2.3804 -0.7911 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9747 2.5993 -1.0019 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9997 4.0405 -0.4320 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9265 -0.2717 -1.9386 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7858 1.3973 -1.4832 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0623 0.1422 -0.8352 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1677 -0.8283 -2.0452 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 48 1 0 0 0 0
2 16 1 0 0 0 0
2 51 1 0 0 0 0
3 23 1 0 0 0 0
3 24 1 0 0 0 0
4 23 2 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
5 13 1 0 0 0 0
6 7 1 0 0 0 0
6 11 1 0 0 0 0
6 25 1 0 0 0 0
7 10 1 0 0 0 0
7 16 1 0 0 0 0
7 17 1 0 0 0 0
8 15 1 0 0 0 0
8 18 1 0 0 0 0
8 26 1 0 0 0 0
9 12 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 12 1 0 0 0 0
10 29 1 0 0 0 0
11 14 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 15 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 20 2 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
17 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 21 1 0 0 0 0
19 46 1 0 0 0 0
19 47 1 0 0 0 0
20 49 1 0 0 0 0
20 50 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
22 24 1 0 0 0 0
22 52 1 0 0 0 0
24 53 1 0 0 0 0
24 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-2H-furan-5-one
4.2 InChl
InChI=1S/C20H30O4/c1-13-4-7-16-19(2,10-8-17(22)20(16,3)12-21)15(13)6-5-14-9-11-24-18(14)23/h9,15-17,21-22H,1,4-8,10-12H2,2-3H3/t15-,16+,17-,19+,20+/m1/s1
4.3 InChlKey
GVRNTWSGBWPJGS-YSDSKTICSA-N
4.4 Canonical SMILES
CC12CCC(C(C1CCC(=C)C2CCC3=CCOC3=O)(C)CO)O
4.5 lsomeric SMILES
C[C@@]12CC[C@H]([C@@]([C@H]1CCC(=C)[C@H]2CCC3=CCOC3=O)(C)CO)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 |
| 沉香 |
Oily wood of Agalloch Eaglewood |
Lignum Aquilariae Resitum |
| 穿心莲 |
all-grass of Common Androgrphis |
Herba andrographitis |
7. 相关靶点
8. 相关疾病
