3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 58 0 1 0 0 0 0 0999 V2000
-2.5559 -3.5987 -0.3050 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5047 1.2562 2.1036 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3247 0.0533 1.2239 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0569 -0.1411 0.2463 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2270 0.6438 -0.4545 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6703 0.0238 -0.3705 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3049 0.4446 -0.3327 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1630 -1.6456 -0.1123 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6043 -1.4879 -0.6871 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5517 -2.2364 0.1206 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1628 2.1416 -0.0903 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0633 0.0020 1.7891 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3352 1.9752 -0.3599 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5520 -0.1381 0.3587 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5716 0.6737 -1.4540 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3952 0.2412 0.9722 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7823 2.7115 -0.2253 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7542 -0.1080 -0.5849 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6539 2.6578 -0.6054 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0416 -0.6928 0.0372 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7931 -2.1488 0.4532 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1977 -0.6437 -0.9406 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3517 0.0164 -0.7822 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9828 0.5934 -1.5300 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3436 0.1402 -1.3901 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4377 -2.2459 0.4492 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8943 -1.7967 -1.1674 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3918 -1.6353 -1.7560 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5843 -1.9588 -0.5301 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8041 -2.2295 1.1856 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5205 2.3319 0.9261 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8150 2.7084 -0.7639 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4403 -0.7661 2.2603 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0513 -0.0645 2.2344 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3624 -1.1733 0.6447 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7728 0.4072 1.2824 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7683 1.7291 -1.2396 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5438 0.1698 -1.5126 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1120 0.6112 -2.4468 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4171 1.2942 1.2664 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9679 -0.3386 1.7900 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4412 -0.0831 0.8983 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7199 3.7969 -0.2435 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0324 0.8743 -0.9412 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5042 -0.6859 -1.4862 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0352 2.4241 -1.6033 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5299 3.7489 -0.6007 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3791 2.4582 0.1875 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8883 -4.0715 0.2206 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4928 1.3338 3.0726 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1034 -2.2364 1.2991 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4118 -2.7523 -0.3780 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7269 -2.6108 0.7988 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0661 -1.2026 -1.8658 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7278 -0.2372 1.9333 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1115 -0.0193 -1.5557 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5650 0.5993 0.1061 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 49 1 0 0 0 0
2 12 1 0 0 0 0
2 50 1 0 0 0 0
3 20 1 0 0 0 0
3 55 1 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 11 1 0 0 0 0
5 24 1 0 0 0 0
6 9 1 0 0 0 0
6 15 1 0 0 0 0
6 16 1 0 0 0 0
7 13 1 0 0 0 0
7 14 1 0 0 0 0
7 25 1 0 0 0 0
8 10 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
9 10 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 30 1 0 0 0 0
11 17 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 17 2 0 0 0 0
13 19 1 0 0 0 0
14 18 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
16 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
18 20 1 0 0 0 0
18 44 1 0 0 0 0
18 45 1 0 0 0 0
19 46 1 0 0 0 0
19 47 1 0 0 0 0
19 48 1 0 0 0 0
20 21 1 0 0 0 0
20 22 1 0 0 0 0
21 51 1 0 0 0 0
21 52 1 0 0 0 0
21 53 1 0 0 0 0
22 23 2 0 0 0 0
22 54 1 0 0 0 0
23 56 1 0 0 0 0
23 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,4aR,8R,8aS)-8a-(hydroxymethyl)-8-[(3S)-3-hydroxy-3-methylpent-4-enyl]-4,4,7-trimethyl-1,2,3,4a,5,8-hexahydronaphthalen-2-ol
4.2 InChl
InChI=1S/C20H34O3/c1-6-19(5,23)10-9-16-14(2)7-8-17-18(3,4)11-15(22)12-20(16,17)13-21/h6-7,15-17,21-23H,1,8-13H2,2-5H3/t15-,16-,17-,19-,20-/m1/s1
4.3 InChlKey
MJUVLMUWNQWEFJ-UNNPPQAFSA-N
4.4 Canonical SMILES
CC1=CC[C@H]2[C@]([C@@H]1CC[C@@](C)(C=C)O)(C[C@@H](CC2(C)C)O)CO
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
