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
0.3444 -0.7466 1.7382 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3264 2.4240 -0.4475 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3571 0.3938 -0.4823 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4039 0.3694 -0.1898 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7926 -0.2685 0.2180 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2479 -0.6220 0.2961 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0574 0.6515 0.0573 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2815 1.7491 0.5295 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4211 -2.0883 -0.2140 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9558 -1.6827 -0.3809 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8365 -2.6202 0.0687 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7871 2.0143 0.7416 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4811 2.6756 0.3249 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2889 0.6323 -1.7146 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1838 -0.1139 0.0359 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5092 0.8643 -1.3994 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2669 0.0200 0.7978 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0209 -2.3667 -1.6664 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2055 -1.0142 0.7170 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6176 -0.5301 0.4736 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6925 -1.4023 1.0731 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9638 0.5907 -0.1865 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3485 1.0706 -0.3902 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7292 -0.4283 1.3064 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1556 1.5978 1.6088 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3854 2.2788 0.1852 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2189 -2.7521 0.3829 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8994 -2.1310 -0.0543 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9988 -1.6538 -1.4733 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9754 -3.6015 -0.4018 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9437 -2.7914 1.1482 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6160 2.7076 0.5487 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7593 1.8725 1.8309 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5445 3.0212 -0.7111 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3336 3.5794 0.9290 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7691 -0.1369 -2.3192 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7409 1.5782 -2.0171 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2515 0.7125 -2.0462 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2802 0.8889 0.4678 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3896 -0.0384 -1.0350 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6640 -0.0870 -1.9181 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4640 1.4037 -1.4321 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8096 1.4587 -1.9854 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6328 -0.8799 0.2935 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0083 -0.2502 1.8277 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1085 0.7216 0.8452 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6991 -1.9189 -2.3922 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9954 -2.0327 -1.8891 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0389 -3.4473 -1.8538 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0647 -1.5762 2.0327 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1577 -2.0382 0.3363 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0561 -1.0413 1.8017 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5172 -0.8263 1.5030 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2871 -1.9972 1.8999 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0803 -2.0995 0.3237 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2106 1.2569 -0.5951 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2231 2.8004 -0.5771 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 50 1 0 0 0 0
2 23 1 0 0 0 0
2 57 1 0 0 0 0
3 23 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 8 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 9 1 0 0 0 0
6 15 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 13 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 11 1 0 0 0 0
9 18 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
16 43 1 0 0 0 0
17 44 1 0 0 0 0
17 45 1 0 0 0 0
17 46 1 0 0 0 0
18 47 1 0 0 0 0
18 48 1 0 0 0 0
18 49 1 0 0 0 0
19 20 1 0 0 0 0
19 51 1 0 0 0 0
19 52 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
4. 国际命名与标识
4.1 IUPAC Name
(E)-5-[(1R,2S,4aS,8aS)-1-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-yl]-3-methylpent-2-enoic acid
4.2 InChl
InChI=1S/C20H34O3/c1-14(13-17(21)22)9-12-20(23)15(2)7-8-16-18(3,4)10-6-11-19(16,20)5/h13,15-16,23H,6-12H2,1-5H3,(H,21,22)/b14-13+/t15-,16-,19-,20+/m0/s1
4.3 InChlKey
GVGJRMWFFTWASU-MABCWTSKSA-N
4.4 Canonical SMILES
CC1CCC2C(CCCC2(C1(CCC(=CC(=O)O)C)O)C)(C)C
4.5 lsomeric SMILES
C[C@H]1CC[C@@H]2[C@@]([C@]1(CC/C(=C/C(=O)O)/C)O)(CCCC2(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
