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
4.2862 -1.7408 -1.6882 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2071 1.1889 1.0528 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5081 1.4627 -0.4275 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7909 -0.5211 -0.0898 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8407 0.5906 0.2905 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3485 0.2093 0.0288 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3484 -0.0337 0.3539 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1445 -1.8348 0.6758 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4562 1.9791 -0.2695 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5709 -1.3215 0.1258 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6081 -1.9850 1.0948 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7843 -0.8152 -1.6118 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0523 2.4001 0.1566 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0414 1.3477 -0.2181 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8928 0.6948 -1.3316 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2177 0.8934 1.1171 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7629 -1.0732 0.1139 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0103 1.6632 -0.9912 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0440 -0.6338 0.7494 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2844 -0.9397 0.3299 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5735 -0.5307 0.9820 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3627 -1.7989 -0.8846 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0573 0.7987 0.4409 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7460 0.6915 1.3845 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3999 0.1103 1.4458 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5515 -1.9144 1.5959 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8611 -2.7047 0.0690 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1623 2.7378 0.0866 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5138 1.9847 -1.3642 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4646 -1.7971 -0.8559 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6010 -1.5374 0.4378 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8480 -3.0508 1.1874 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7436 -1.5570 2.0957 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0513 -1.5862 -1.8701 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7416 -1.1977 -1.9681 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5452 0.0718 -2.2054 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0232 2.5531 1.2427 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8164 3.3688 -0.3003 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2916 0.3367 -2.1706 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9173 0.3370 -1.4903 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9272 1.7880 -1.3900 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2806 0.6637 0.9780 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9393 0.5591 2.1225 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1141 1.9832 1.0887 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4874 -2.0341 0.5609 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8767 -1.2305 -0.9621 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7414 0.9470 -1.3392 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1468 2.6800 -1.3481 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9622 -0.0506 1.6656 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3474 -1.2876 0.8153 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4253 -0.4245 2.0628 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5361 -2.5092 -1.0418 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5279 2.0508 0.7113 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 2 0 0 0 0
2 23 1 0 0 0 0
2 53 1 0 0 0 0
3 23 2 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 9 1 0 0 0 0
5 24 1 0 0 0 0
6 10 1 0 0 0 0
6 15 1 0 0 0 0
6 16 1 0 0 0 0
7 14 1 0 0 0 0
7 17 1 0 0 0 0
7 25 1 0 0 0 0
8 11 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
9 13 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 11 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 14 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 18 2 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
17 19 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
19 20 2 0 0 0 0
19 49 1 0 0 0 0
20 21 1 0 0 0 0
20 22 1 0 0 0 0
21 23 1 0 0 0 0
21 50 1 0 0 0 0
21 51 1 0 0 0 0
22 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(Z)-5-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-formylpent-3-enoic acid
4.2 InChl
InChI=1S/C20H30O3/c1-14-6-9-17-19(2,3)10-5-11-20(17,4)16(14)8-7-15(13-21)12-18(22)23/h7,13,16-17H,1,5-6,8-12H2,2-4H3,(H,22,23)/b15-7-/t16-,17-,20+/m0/s1
4.3 InChlKey
ZAWWSYIDZKWRAI-DTFKRFDDSA-N
4.4 Canonical SMILES
CC1(CCCC2(C1CCC(=C)C2CC=C(CC(=O)O)C=O)C)C
4.5 lsomeric SMILES
C[C@]12CCCC([C@@H]1CCC(=C)[C@@H]2C/C=C(/CC(=O)O)\C=O)(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
