3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 61 0 1 0 0 0 0 0999 V2000
-4.6431 0.1163 -0.5080 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2325 1.9029 0.1217 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5481 -2.0404 0.2923 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0057 -0.5812 -0.5231 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6584 0.3999 0.5329 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9465 1.1763 0.0778 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5735 -0.9744 0.0350 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8651 0.1680 -1.8735 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7763 -0.2713 1.9205 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7065 1.8008 -1.3186 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1580 0.8247 -2.3498 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8263 -1.8744 -0.7620 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4161 -0.7541 2.4307 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7097 -1.6173 1.4152 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2144 2.3564 1.0507 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2341 0.3311 0.0673 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2991 -1.7714 -0.9507 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2728 -2.8411 1.7546 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7047 -1.8650 -0.4576 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6476 -0.9631 -0.7351 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5194 0.2913 -1.5149 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0317 -1.0738 -0.2379 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6809 1.0852 -0.9527 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2967 2.6640 0.6755 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7594 3.5105 1.8097 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9085 1.1981 0.6673 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0429 -0.0247 0.2080 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0933 0.9438 -1.7838 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5331 -0.5150 -2.6638 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1720 0.4323 2.6597 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4777 -1.1120 1.8891 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9923 2.6309 -1.2270 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6353 2.2422 -1.7021 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9096 0.0690 -2.5986 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9567 1.3682 -3.2811 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0227 -2.4290 0.1593 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7867 -1.6886 -1.2391 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2969 -2.5548 -1.4377 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7815 0.1131 2.6541 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5617 -1.2840 3.3798 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5347 2.0095 2.0381 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3205 2.9761 1.1836 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0094 3.0080 0.6683 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4009 -0.1681 1.0267 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1100 0.9660 -0.1161 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2466 -0.4252 -0.7159 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0878 -2.7835 -1.1156 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3083 -1.3017 -1.9390 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1834 -3.5349 1.0625 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4135 -3.2152 2.7646 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9823 -2.7390 0.1241 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5630 0.8052 -1.3917 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6852 0.0683 -2.5748 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1273 1.7128 -1.7332 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7292 3.3124 -0.0948 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0785 2.0020 1.0633 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5540 4.1127 2.2590 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3137 2.8783 2.5849 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9694 4.1788 1.4513 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
1 23 1 0 0 0 0
2 23 1 0 0 0 0
2 24 1 0 0 0 0
3 22 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 26 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 27 1 0 0 0 0
8 11 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 13 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 11 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 14 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
14 18 2 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
16 44 1 0 0 0 0
16 45 1 0 0 0 0
16 46 1 0 0 0 0
17 19 1 0 0 0 0
17 47 1 0 0 0 0
17 48 1 0 0 0 0
18 49 1 0 0 0 0
18 50 1 0 0 0 0
19 20 2 0 0 0 0
19 51 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 52 1 0 0 0 0
21 53 1 0 0 0 0
23 54 1 0 0 0 0
24 25 1 0 0 0 0
24 55 1 0 0 0 0
24 56 1 0 0 0 0
25 57 1 0 0 0 0
25 58 1 0 0 0 0
25 59 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3E)-3-[2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-5-ethoxyoxolan-2-one
4.2 InChl
InChI=1S/C22H34O3/c1-6-24-19-14-16(20(23)25-19)9-10-17-15(2)8-11-18-21(3,4)12-7-13-22(17,18)5/h9,17-19H,2,6-8,10-14H2,1,3-5H3/b16-9+/t17-,18-,19?,22+/m0/s1
4.3 InChlKey
HUJJMXMBEMUVOX-SQOKDOERSA-N
4.4 Canonical SMILES
CCOC1CC(=CCC2C(=C)CCC3C2(CCCC3(C)C)C)C(=O)O1
4.5 lsomeric SMILES
CCOC1C/C(=C\C[C@H]2C(=C)CC[C@@H]3[C@@]2(CCCC3(C)C)C)/C(=O)O1
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
