3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 48 0 1 0 0 0 0 0999 V2000
1.0971 -0.0773 0.4020 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3086 2.0934 0.4657 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4863 -1.1072 -0.2754 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4718 -0.7765 0.4452 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7737 -0.0311 0.0212 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0774 0.5472 -1.2397 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4323 0.3829 0.5165 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1427 -1.6333 -0.8101 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8337 1.2742 -0.6735 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5514 -0.7091 -1.9695 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5304 -1.6038 1.7156 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2761 1.0407 1.0098 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9882 -0.9297 -0.2861 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1298 0.8882 0.3889 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1862 0.2210 0.2663 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3015 0.9636 0.2199 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6644 0.4189 0.0888 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8998 -0.9060 0.4180 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6837 1.2427 -0.3599 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1901 -1.4214 0.2948 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9740 0.7274 -0.4828 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2273 -0.6047 -0.1557 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6985 1.1855 -1.8725 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5251 0.9259 1.4653 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0880 -1.9190 -0.8747 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7222 -2.5630 -0.8353 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1039 2.2782 -0.3286 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0542 1.3845 -1.4346 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3317 -1.1737 -2.5813 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7061 -0.4883 -2.6298 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7740 -0.9832 2.5840 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5673 -2.0871 1.9117 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2883 -2.3907 1.6442 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0931 1.6176 0.5607 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5219 1.7650 1.3234 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6628 0.5730 1.9224 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7778 -1.7618 -0.9613 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7887 -0.3422 -0.7505 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3882 -1.3671 0.6357 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1827 -0.8603 0.1949 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2373 2.0483 0.2690 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1288 -1.5715 0.7930 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5021 2.2821 -0.6200 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3758 -2.4594 0.5575 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7779 1.3684 -0.8344 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4792 -2.0422 -0.0073 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 14 1 0 0 0 0
2 14 2 0 0 0 0
3 22 1 0 0 0 0
3 46 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 11 1 0 0 0 0
5 6 1 0 0 0 0
5 12 1 0 0 0 0
5 13 1 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
6 23 1 0 0 0 0
7 9 1 0 0 0 0
7 24 1 0 0 0 0
8 10 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 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 37 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
14 15 1 0 0 0 0
15 16 2 0 0 0 0
15 40 1 0 0 0 0
16 17 1 0 0 0 0
16 41 1 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
18 20 1 0 0 0 0
18 42 1 0 0 0 0
19 21 2 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 22 1 0 0 0 0
21 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
4.2 InChl
InChI=1S/C19H24O3/c1-18(2)14-10-11-19(18,3)16(12-14)22-17(21)9-6-13-4-7-15(20)8-5-13/h4-9,14,16,20H,10-12H2,1-3H3/b9-6+/t14-,16+,19+/m0/s1
4.3 InChlKey
QDCGSCBAIQIGDY-NPEXALCXSA-N
4.4 Canonical SMILES
CC1(C2CCC1(C(C2)OC(=O)C=CC3=CC=C(C=C3)O)C)C
4.5 lsomeric SMILES
C[C@]12CC[C@H](C1(C)C)C[C@H]2OC(=O)/C=C/C3=CC=C(C=C3)O
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
