3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 59 0 1 0 0 0 0 0999 V2000
1.0051 2.2934 1.1502 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6901 0.0514 -1.3991 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3060 -0.4744 -0.2344 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5817 0.3171 0.2467 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0434 0.2177 0.4387 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9702 -0.3465 -0.0631 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0633 1.7592 0.1985 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4253 -1.9389 0.2823 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4883 1.8104 -0.1269 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2673 2.4562 0.5206 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9497 -1.8143 0.4300 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7523 -2.6191 -0.0544 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1546 -0.5269 -1.7740 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2926 -0.5100 0.1847 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3848 -0.2826 -1.5443 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0917 0.3704 0.7348 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5723 2.1865 -1.1843 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4353 0.1992 0.8986 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7534 -0.5007 0.6571 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1374 -1.5233 1.6944 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5707 -0.2462 -0.3831 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8952 -0.8785 -0.6731 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5237 0.2982 1.3486 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1997 0.1139 1.5259 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3036 -1.9516 1.3737 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6167 -2.5561 -0.1274 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3671 2.3548 0.2321 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4641 1.9571 -1.2102 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2205 3.5157 0.2365 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4135 2.4659 1.6103 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8714 -2.3291 0.1296 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9407 -1.8267 1.5288 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8343 -2.8070 -1.1293 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7726 -3.6071 0.4218 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7339 -1.3344 -2.2258 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4789 0.3903 -2.2661 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1271 -0.7196 -2.0888 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5215 -0.5710 -0.8830 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2328 -1.5407 0.5513 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4139 -0.6405 -1.6728 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3535 0.7419 -1.9285 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7679 -0.9049 -2.1912 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0353 -0.1851 0.6716 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8337 0.4574 1.7962 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2904 1.3761 0.3511 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1438 1.9920 -1.9827 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7826 3.2633 -1.2000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5159 1.7007 -1.4478 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2549 0.2949 1.9755 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6265 1.1896 0.4830 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0296 3.2600 1.0458 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9529 -2.1837 1.3901 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4283 -1.0231 2.6238 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2834 -2.1743 1.9121 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2320 0.4858 -1.1157 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7579 -1.7673 -1.2960 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4454 -1.1394 0.2342 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5346 -0.3884 -1.5971 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 51 1 0 0 0 0
2 22 1 0 0 0 0
2 58 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 8 1 0 0 0 0
3 13 1 0 0 0 0
4 6 1 0 0 0 0
4 9 1 0 0 0 0
4 23 1 0 0 0 0
5 7 1 0 0 0 0
5 14 1 0 0 0 0
5 24 1 0 0 0 0
6 11 1 0 0 0 0
6 15 1 0 0 0 0
6 16 1 0 0 0 0
7 10 1 0 0 0 0
7 17 1 0 0 0 0
8 12 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 10 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 12 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 18 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
16 45 1 0 0 0 0
17 46 1 0 0 0 0
17 47 1 0 0 0 0
17 48 1 0 0 0 0
18 19 1 0 0 0 0
18 49 1 0 0 0 0
18 50 1 0 0 0 0
19 20 1 0 0 0 0
19 21 2 0 0 0 0
20 52 1 0 0 0 0
20 53 1 0 0 0 0
20 54 1 0 0 0 0
21 22 1 0 0 0 0
21 55 1 0 0 0 0
22 56 1 0 0 0 0
22 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,2R,4aS,8aS)-1-[(E)-5-hydroxy-3-methylpent-3-enyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
4.2 InChl
InChI=1S/C20H36O2/c1-15(10-14-21)7-8-17-19(4)12-6-11-18(2,3)16(19)9-13-20(17,5)22/h10,16-17,21-22H,6-9,11-14H2,1-5H3/b15-10+/t16-,17+,19-,20+/m0/s1
4.3 InChlKey
LEOHDQKUMQKLMP-NUKBDRAPSA-N
4.4 Canonical SMILES
CC(=CCO)CCC1C2(CCCC(C2CCC1(C)O)(C)C)C
4.5 lsomeric SMILES
C/C(=C\CO)/CC[C@@H]1[C@]2(CCCC([C@@H]2CC[C@@]1(C)O)(C)C)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
7. 相关靶点
8. 相关疾病
