3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 60 0 1 0 0 0 0 0999 V2000
0.8726 -2.5362 1.3360 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0807 -0.0725 -0.5573 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1208 3.2653 0.1037 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8846 0.1277 -0.6892 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2713 -0.3082 -0.0461 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3187 -0.6169 0.0172 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1575 0.8524 0.5236 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1716 -2.1677 0.1297 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6411 1.6595 -0.5809 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1336 -1.4985 0.9279 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2908 -2.6034 0.3027 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1889 1.9918 -0.5142 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8298 2.5575 -0.8949 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9377 -0.2081 -2.2025 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7160 -0.2164 -0.4961 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6209 0.3694 0.6994 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6963 1.3640 1.9025 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8269 -2.9770 -0.9987 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7836 -0.6166 0.5085 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1594 -0.2167 0.0264 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9048 -1.2771 -0.7411 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7294 0.9812 0.2610 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1294 2.1464 0.9823 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8462 -0.7260 -0.8855 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2880 -0.2391 1.0532 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1656 1.9703 -1.2567 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2742 1.9076 0.4213 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1201 -1.9160 1.1551 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6936 -1.1894 1.8822 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3534 -3.4961 0.9373 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7318 -2.8742 -0.6648 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8313 2.8122 -0.1679 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6524 1.6365 -1.4442 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6806 3.5174 -0.3842 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8367 2.7976 -1.9658 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1580 -1.2638 -2.3802 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0069 0.0266 -2.7036 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7222 0.3656 -2.7091 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7860 0.8667 -0.6260 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9174 -0.6443 -1.4841 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2659 1.1891 1.0366 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7090 -0.4458 1.4234 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8948 0.6253 2.6873 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2380 2.2757 2.1805 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6309 1.5911 1.9461 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9179 -2.8994 -0.9962 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4601 -2.6912 -1.9867 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6179 -4.0461 -0.8666 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8296 -1.6933 0.6789 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5803 -0.1702 1.4890 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8273 -3.5031 1.4298 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0003 -0.3661 -0.4416 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0639 -2.1602 -0.1136 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3347 -1.5770 -1.6264 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8866 -0.9321 -1.0822 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7362 1.1539 -0.1171 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7426 2.3941 1.8543 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1043 1.9699 1.3152 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7544 4.0160 0.6016 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 51 1 0 0 0 0
2 16 1 0 0 0 0
2 52 1 0 0 0 0
3 23 1 0 0 0 0
3 59 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 9 1 0 0 0 0
4 14 1 0 0 0 0
5 7 1 0 0 0 0
5 10 1 0 0 0 0
5 24 1 0 0 0 0
6 8 1 0 0 0 0
6 15 1 0 0 0 0
6 25 1 0 0 0 0
7 12 1 0 0 0 0
7 16 1 0 0 0 0
7 17 1 0 0 0 0
8 11 1 0 0 0 0
8 18 1 0 0 0 0
9 13 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 11 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 13 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
14 36 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 19 1 0 0 0 0
15 39 1 0 0 0 0
15 40 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 46 1 0 0 0 0
18 47 1 0 0 0 0
18 48 1 0 0 0 0
19 20 1 0 0 0 0
19 49 1 0 0 0 0
19 50 1 0 0 0 0
20 21 1 0 0 0 0
20 22 2 0 0 0 0
21 53 1 0 0 0 0
21 54 1 0 0 0 0
21 55 1 0 0 0 0
22 23 1 0 0 0 0
22 56 1 0 0 0 0
23 57 1 0 0 0 0
23 58 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,2S,4aR,5R,8aR)-5-(hydroxymethyl)-1-[(Z)-5-hydroxy-3-methylpent-3-enyl]-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
4.2 InChl
InChI=1S/C20H36O3/c1-15(9-13-21)6-7-17-19(3)11-5-10-18(2,14-22)16(19)8-12-20(17,4)23/h9,16-17,21-23H,5-8,10-14H2,1-4H3/b15-9-/t16-,17-,18-,19+,20-/m0/s1
4.3 InChlKey
ATGRIJOCOZYNOH-MBUHJEJTSA-N
4.4 Canonical SMILES
C/C(=C/CO)/CC[C@H]1[C@@]2(CCC[C@@]([C@@H]2CC[C@]1(C)O)(C)CO)C
4.5 lsomeric SMILES
-
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
7. 相关靶点
8. 相关疾病
