3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 51 0 1 0 0 0 0 0999 V2000
-0.5560 -0.9905 -1.5562 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8169 1.9452 0.1116 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8061 3.1201 0.1278 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4685 -0.3919 -0.2408 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5989 -0.4585 1.0475 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4792 -1.5513 0.8242 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2010 -1.7691 -0.4508 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4916 -0.0360 -1.3941 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3798 -1.1855 -0.3891 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1723 -2.8994 0.5382 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5083 0.7430 -0.1468 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3796 -2.9762 -0.0489 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3766 -0.6751 2.3541 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7431 -1.9744 -1.8708 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3891 -0.0533 -0.2361 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5913 -4.1256 0.9457 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7455 0.7132 -1.3437 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9523 0.2110 1.0105 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5874 3.0747 0.2284 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6692 1.7490 -1.2040 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8762 1.2468 1.1501 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2345 2.0157 0.0429 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7228 4.2682 0.5002 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0728 0.4975 1.1769 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0677 -1.6571 1.7416 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0765 -1.7811 0.2143 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0416 0.9523 -1.2470 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0232 0.0260 -2.3498 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0023 -2.0588 -0.6276 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0569 0.8414 -1.0909 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2354 0.5505 0.6504 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8270 -3.9524 -0.2212 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9950 -1.5763 2.3437 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0297 0.1769 2.5667 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6820 -0.7622 3.1972 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3615 -1.1313 -2.1920 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3734 -2.8706 -1.9160 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9382 -2.1110 -2.6009 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7690 -4.1187 2.0260 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0503 -5.0466 0.7044 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5581 -4.1661 0.4349 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3361 0.5188 -2.3306 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7124 -0.3751 1.8905 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9516 2.3453 -2.0667 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3197 1.4523 2.1200 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9550 2.8211 0.1513 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1815 4.1260 1.4389 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0251 4.4153 -0.3279 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3509 5.1590 0.5905 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 9 1 0 0 0 0
2 11 1 0 0 0 0
2 19 1 0 0 0 0
3 19 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 11 1 0 0 0 0
5 6 1 0 0 0 0
5 13 1 0 0 0 0
5 24 1 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
6 25 1 0 0 0 0
7 12 1 0 0 0 0
7 14 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 15 1 0 0 0 0
9 29 1 0 0 0 0
10 12 2 0 0 0 0
10 16 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
13 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 17 2 0 0 0 0
15 18 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
17 20 1 0 0 0 0
17 42 1 0 0 0 0
18 21 2 0 0 0 0
18 43 1 0 0 0 0
19 23 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
22 46 1 0 0 0 0
23 47 1 0 0 0 0
23 48 1 0 0 0 0
23 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1S,4S,5R,8R,9R)-6,8,9-trimethyl-4-phenyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl acetate
4.2 InChl
InChI=1S/C20H26O3/c1-13-10-14(2)20(11-22-16(4)21)12-23-19(18(13)15(20)3)17-8-6-5-7-9-17/h5-10,14-15,18-19H,11-12H2,1-4H3/t14-,15-,18+,19-,20-/m1/s1
4.3 InChlKey
VCHXOWGOUYSRMD-LXWRTIBQSA-N
4.4 Canonical SMILES
C[C@@H]1C=C([C@H]2[C@H]([C@@]1(CO[C@@H]2C3=CC=CC=C3)COC(=O)C)C)C
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
