3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 49 0 1 0 0 0 0 0999 V2000
-1.0835 0.8609 1.7635 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8922 3.5244 1.1398 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1319 3.5718 -0.9951 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5870 -1.5765 -0.2529 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9221 -0.4848 0.8114 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1556 -0.5281 -1.3208 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9025 0.4541 0.0612 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3855 0.4079 -1.4016 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0880 0.2546 -0.5831 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6056 0.2932 0.8225 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4660 -2.5578 0.1586 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7854 -2.4440 -0.6873 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3898 -0.9445 2.1710 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0648 0.7690 -1.0051 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0516 1.4874 -0.1119 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4824 1.3283 -0.6519 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6483 2.9564 -0.0706 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1067 -0.0010 -0.2997 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8330 -0.1391 0.8832 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9569 -1.0906 -1.1574 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4098 -1.3669 1.2082 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5334 -2.3184 -0.8324 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2600 -2.4566 0.3504 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8348 -0.9398 -2.2801 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9382 0.1023 0.1171 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8755 1.4785 0.4508 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1300 1.4095 -1.7663 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1535 0.0024 -2.0688 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8167 -3.2421 0.9394 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5677 -2.0707 0.5492 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1556 -3.1631 -0.7008 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0833 -3.1245 0.1185 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5173 -3.0551 -1.5569 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6770 -1.8753 -0.9604 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5916 -0.0880 2.8237 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3088 -1.5343 2.0991 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6300 -1.5560 2.6688 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3087 0.6745 -2.0610 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0254 1.0909 0.9073 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5190 1.4784 -1.7398 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1195 2.1261 -0.2448 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6154 4.4651 1.1641 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9546 0.7018 1.5608 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3973 -0.9971 -2.0841 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9748 -1.4747 2.1294 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4173 -3.1668 -1.5005 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7088 -3.4127 0.6034 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 2 0 0 0 0
2 17 1 0 0 0 0
2 42 1 0 0 0 0
3 17 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 11 1 0 0 0 0
4 12 1 0 0 0 0
5 7 1 0 0 0 0
5 10 1 0 0 0 0
5 13 1 0 0 0 0
6 8 1 0 0 0 0
6 9 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 10 1 0 0 0 0
9 14 2 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 15 1 0 0 0 0
14 38 1 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
15 39 1 0 0 0 0
16 18 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
19 21 1 0 0 0 0
19 43 1 0 0 0 0
20 22 2 0 0 0 0
20 44 1 0 0 0 0
21 23 2 0 0 0 0
21 45 1 0 0 0 0
22 23 1 0 0 0 0
22 46 1 0 0 0 0
23 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,3Z)-2-benzyl-3-[(1R,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]propanoic acid
4.2 InChl
InChI=1S/C20H24O3/c1-19(2)16-9-10-20(19,3)17(21)15(16)12-14(18(22)23)11-13-7-5-4-6-8-13/h4-8,12,14,16H,9-11H2,1-3H3,(H,22,23)/b15-12-/t14-,16+,20-/m1/s1
4.3 InChlKey
YMCOUIHHXLRUSW-CKHUQHTPSA-N
4.4 Canonical SMILES
C[C@]12CC[C@H](C1(C)C)/C(=C/[C@@H](CC3=CC=CC=C3)C(=O)O)/C2=O
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
