3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 57 0 1 0 0 0 0 0999 V2000
0.7667 3.2016 0.1699 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4915 1.2587 -1.9221 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0817 -1.1118 0.7070 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9401 0.0456 0.3652 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3883 -0.3902 -0.0827 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0713 -2.1634 -0.4603 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2369 -1.4207 -1.2249 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3447 -2.6025 -0.8590 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0346 1.1714 1.4214 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5099 -0.4951 0.7801 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1627 0.8609 -0.5558 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1688 -1.7720 2.0779 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2516 -1.0004 1.0468 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7412 2.4047 0.8467 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9156 -3.4209 -0.2012 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8464 2.0942 -0.1172 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8878 0.0995 -0.5658 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3208 0.6870 -1.5055 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2675 0.8000 -0.5780 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2703 2.0461 0.3180 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3739 -0.1923 -0.2947 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3335 -0.1002 0.6341 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5710 0.5184 -0.5470 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4410 -1.7212 -1.3864 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2169 -1.8160 -1.5213 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8210 -0.9308 -2.1162 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2884 -3.2690 -1.7297 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8032 -3.1959 -0.0604 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5798 0.8187 2.3029 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0451 1.4790 1.7688 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5721 0.2499 1.5769 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2384 -1.2654 1.0584 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3431 -1.0303 2.8630 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6984 -2.3615 2.3990 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0111 -2.4633 2.0682 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2521 -1.2622 0.6809 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3981 -0.3073 1.8815 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8414 -1.9223 1.4533 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1321 3.0115 1.6702 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5304 -4.0042 0.6409 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9619 -3.1739 -0.0031 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9050 -4.0753 -1.0805 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4180 2.9499 -0.4699 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9559 -0.6622 -1.3463 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1887 0.8495 -0.9367 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8610 1.6255 -1.6724 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9707 0.3385 -2.4820 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0447 -0.0334 -1.1135 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4404 2.7044 -0.5990 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4448 2.7156 0.0484 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1800 1.8046 1.3813 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1879 2.6294 0.1746 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3932 -1.0771 -0.9304 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4548 0.4935 -2.5214 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0752 -0.8865 0.7288 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4088 0.7400 1.3134 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 49 1 0 0 0 0
2 19 1 0 0 0 0
2 54 1 0 0 0 0
3 4 1 0 0 0 0
3 6 1 0 0 0 0
3 10 1 0 0 0 0
3 12 1 0 0 0 0
4 5 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 11 1 0 0 0 0
5 13 1 0 0 0 0
6 8 1 0 0 0 0
6 15 1 0 0 0 0
6 24 1 0 0 0 0
7 8 1 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 14 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 17 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 16 2 0 0 0 0
11 18 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 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 16 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
17 19 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 21 1 0 0 0 0
20 50 1 0 0 0 0
20 51 1 0 0 0 0
20 52 1 0 0 0 0
21 22 2 0 0 0 0
21 53 1 0 0 0 0
22 55 1 0 0 0 0
22 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,4aR,7R,8S,8aR)-8-[(3R)-3-hydroxy-3-methylpent-4-enyl]-4,4a,7,8-tetramethyl-1,2,5,6,7,8a-hexahydronaphthalen-2-ol
4.2 InChl
InChI=1S/C20H34O2/c1-7-18(4,22)10-11-20(6)14(2)8-9-19(5)15(3)12-16(21)13-17(19)20/h7,12,14,16-17,21-22H,1,8-11,13H2,2-6H3/t14-,16-,17+,18+,19+,20+/m1/s1
4.3 InChlKey
YBIQUOCNAHKKPT-QIXFSGBHSA-N
4.4 Canonical SMILES
CC1CCC2(C(C1(C)CCC(C)(C=C)O)CC(C=C2C)O)C
4.5 lsomeric SMILES
C[C@@H]1CC[C@@]2([C@@H]([C@@]1(C)CC[C@](C)(C=C)O)C[C@@H](C=C2C)O)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
