3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 55 0 1 0 0 0 0 0999 V2000
5.6631 0.8238 1.0971 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7045 0.8211 0.7424 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9882 -0.2809 1.8043 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1370 0.2727 0.1319 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4180 -0.4206 -0.4861 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7884 0.3247 -0.2972 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1277 -0.4763 -0.4657 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1262 1.7631 -0.2962 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4595 -1.9268 -0.1399 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6203 1.8176 -0.6722 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4327 2.4961 -0.0041 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0779 0.2056 1.6795 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1965 -2.6496 -0.6157 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0581 -1.9663 -0.1316 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3988 0.1967 1.1111 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4771 0.1841 -0.1320 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8401 -0.2621 -1.2772 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6134 -0.5063 -0.8707 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9906 -2.6619 0.5397 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9272 0.1249 -0.5528 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7975 0.7322 -1.3551 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5016 0.1762 0.7976 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9726 1.2120 -0.6073 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2500 -0.3850 -1.5760 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0400 -0.4133 -1.5621 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3198 2.3050 0.2118 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9211 1.8333 -1.3726 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5880 -2.0756 0.9377 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3158 -2.4102 -0.6214 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4797 1.8977 -1.7595 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5291 2.3909 -0.4524 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3530 3.5235 -0.3799 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5994 2.5815 1.0743 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1500 -0.8150 2.0639 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8577 0.7909 2.1625 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1396 0.6243 2.0579 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2410 -3.6942 -0.2851 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1808 -2.6721 -1.7129 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5403 -0.8504 1.3961 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8090 0.6880 1.8808 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4681 1.2381 -0.4314 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6521 0.1683 0.9479 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4337 -0.3384 -2.2925 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7351 0.3676 -1.3449 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1688 -1.2621 -0.9753 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7303 -1.5749 -0.7050 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4312 -0.4077 -1.9500 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8602 -2.2196 1.0070 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8558 -3.7238 0.7250 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0446 0.7261 1.9861 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6656 0.8613 -2.4196 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0747 2.2997 -0.6544 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8977 0.7359 -0.9440 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 50 1 0 0 0 0
2 22 1 0 0 0 0
2 23 1 0 0 0 0
3 22 2 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
4 8 1 0 0 0 0
4 12 1 0 0 0 0
5 6 1 0 0 0 0
5 9 1 0 0 0 0
5 24 1 0 0 0 0
6 10 1 0 0 0 0
6 15 1 0 0 0 0
6 17 1 0 0 0 0
7 14 1 0 0 0 0
7 16 1 0 0 0 0
7 25 1 0 0 0 0
8 11 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
9 13 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 11 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 14 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 19 2 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 18 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
17 45 1 0 0 0 0
18 20 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
20 21 2 0 0 0 0
20 22 1 0 0 0 0
21 23 1 0 0 0 0
21 51 1 0 0 0 0
23 52 1 0 0 0 0
23 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[2-[(1R,4aS,5R,8aS)-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/C20H30O3/c1-14-5-8-17-19(2,13-21)10-4-11-20(17,3)16(14)7-6-15-9-12-23-18(15)22/h9,16-17,21H,1,4-8,10-13H2,2-3H3/t16-,17-,19+,20+/m1/s1
4.3 InChlKey
WKKBRRFSRMDTJB-JYBIWHBTSA-N
4.4 Canonical SMILES
CC1(CCCC2(C1CCC(=C)C2CCC3=CCOC3=O)C)CO
4.5 lsomeric SMILES
C[C@]1(CCC[C@@]2([C@@H]1CCC(=C)[C@H]2CCC3=CCOC3=O)C)CO
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
