3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 54 0 1 0 0 0 0 0999 V2000
-5.1330 -0.2301 0.0083 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9078 -0.4772 -0.7596 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4134 0.6652 0.2058 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9769 0.9657 0.0918 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6322 -0.7785 -0.5492 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7182 -1.7863 -0.4946 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7734 -0.2710 -0.4298 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9680 0.3751 1.6721 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1522 -1.5907 0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0858 -0.0916 -2.2520 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5238 0.1021 1.8320 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9616 -0.9952 0.9123 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5786 1.4709 1.4310 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2056 2.1359 -0.9022 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5788 0.2979 -1.1122 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5862 -2.0963 1.3572 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0054 -0.1382 -0.9975 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0080 0.4780 -0.3373 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8347 1.7566 0.4401 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3382 -0.1294 -0.3564 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4439 0.3373 0.2379 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8873 1.5884 -0.0766 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8439 -1.7096 -1.0987 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7440 -2.3848 -1.4154 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2121 -2.4259 0.2380 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8320 -0.2533 -1.5214 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5259 -0.4748 2.0805 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1929 1.2367 2.3101 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7706 -2.4297 -0.3419 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1828 -1.6637 1.0967 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7410 0.9288 -2.4490 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1180 -0.1545 -2.5967 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5202 -0.7710 -2.9015 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7277 -0.1531 2.8792 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0904 1.0160 1.6264 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5827 0.6883 2.1966 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6160 1.8051 1.3095 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0247 2.3351 1.8146 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6944 3.0447 -0.5641 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8406 1.9095 -1.9062 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2722 2.3726 -0.9951 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4050 0.4319 -2.1858 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3797 1.2724 -0.6639 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5882 -1.0023 -0.3686 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8909 -2.8855 0.6782 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8073 -2.2326 2.4104 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2301 -1.0586 -1.5381 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5157 2.5282 0.0633 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0496 1.5894 1.5015 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8329 2.1836 0.3852 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4391 -1.0590 -0.9147 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3776 -0.2089 0.1483 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4609 1.2517 0.8192 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 44 1 0 0 0 0
2 3 1 0 0 0 0
2 5 1 0 0 0 0
2 6 1 0 0 0 0
2 10 1 0 0 0 0
3 4 1 0 0 0 0
3 8 1 0 0 0 0
3 22 1 0 0 0 0
4 7 1 0 0 0 0
4 13 1 0 0 0 0
4 14 1 0 0 0 0
5 12 1 0 0 0 0
5 15 1 0 0 0 0
5 23 1 0 0 0 0
6 9 1 0 0 0 0
6 24 1 0 0 0 0
6 25 1 0 0 0 0
7 9 1 0 0 0 0
7 26 1 0 0 0 0
8 11 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 12 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 16 2 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
15 17 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
16 45 1 0 0 0 0
16 46 1 0 0 0 0
17 18 2 0 0 0 0
17 47 1 0 0 0 0
18 19 1 0 0 0 0
18 20 1 0 0 0 0
19 48 1 0 0 0 0
19 49 1 0 0 0 0
19 50 1 0 0 0 0
20 21 2 0 0 0 0
20 51 1 0 0 0 0
21 52 1 0 0 0 0
21 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,4aR,5S,8aS)-1,1,4a-trimethyl-6-methylidene-5-[(2E)-3-methylpenta-2,4-dienyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-ol
4.2 InChl
InChI=1S/C20H32O/c1-7-14(2)8-10-16-15(3)9-11-17-19(4,5)18(21)12-13-20(16,17)6/h7-8,16-18,21H,1,3,9-13H2,2,4-6H3/b14-8+/t16-,17+,18+,20+/m0/s1
4.3 InChlKey
QSFSRHYSSAIFJK-FTLVCRCJSA-N
4.4 Canonical SMILES
C/C(=C\C[C@H]1C(=C)CC[C@H]2[C@@]1(CC[C@H](C2(C)C)O)C)/C=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
