3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
64 68 0 1 0 0 0 0 0999 V2000
-0.6849 -0.4705 -1.3196 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7908 -0.0797 2.2229 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6367 2.6156 -0.0228 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7198 4.4185 1.3344 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8039 0.3979 2.1047 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3992 3.9680 -0.8273 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3263 -1.5551 -1.9690 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2282 -4.4406 1.6854 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0707 -0.0694 -0.1266 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9825 0.4634 0.9261 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8840 1.2141 -0.5525 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8161 1.9958 0.9664 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6683 2.1897 0.6236 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2450 -0.0457 0.3335 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9239 -1.2508 0.3631 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9974 -0.5436 -0.9344 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3038 0.9729 -1.0357 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9785 3.6125 0.2655 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5301 -0.0407 0.8507 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8697 -2.4748 -0.3043 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7526 -1.0997 1.4750 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0068 -1.0481 -1.7328 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3647 1.0667 -0.1395 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5355 0.6600 -2.3721 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5650 -0.5539 0.0652 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3046 -1.0542 -1.2200 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6438 -3.5468 0.1398 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5268 -2.1715 1.9192 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6684 0.8456 -0.5836 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8392 0.4387 -2.8160 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4724 -3.3952 1.2517 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9056 0.5316 -1.9218 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9742 5.8119 1.1297 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1674 0.3553 2.5280 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9967 -2.0548 -3.2638 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1245 -5.6631 0.9570 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3669 1.6592 -1.4190 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0720 2.4186 1.9442 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2789 1.9206 1.4907 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4327 0.3361 2.8235 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5760 3.5774 0.1044 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2415 -2.6338 -1.1753 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8026 -0.1708 2.0318 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7335 -1.4146 -2.7146 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2293 1.3256 0.9041 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7130 0.5820 -3.0777 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5993 -0.6006 0.3910 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5546 -4.4684 -0.4252 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1670 -2.0488 2.7885 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4995 0.9213 0.1115 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0239 0.1935 -3.8578 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9207 0.3600 -2.2676 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0316 5.9741 0.8998 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7307 6.3415 2.0545 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3397 6.1980 0.3262 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5381 -0.6735 2.5886 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2011 0.7651 3.5429 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8037 0.9942 1.9062 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3175 -2.9121 -3.2037 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9259 -2.4146 -3.7177 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6090 -1.2632 -3.9140 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7920 -6.3845 1.4396 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1125 -6.0786 1.0101 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4720 -5.5470 -0.0753 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 16 1 0 0 0 0
2 10 1 0 0 0 0
2 40 1 0 0 0 0
3 12 1 0 0 0 0
3 41 1 0 0 0 0
4 18 1 0 0 0 0
4 33 1 0 0 0 0
5 19 1 0 0 0 0
5 34 1 0 0 0 0
6 18 2 0 0 0 0
7 26 1 0 0 0 0
7 35 1 0 0 0 0
8 31 1 0 0 0 0
8 36 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 15 1 0 0 0 0
10 12 1 0 0 0 0
10 14 1 0 0 0 0
11 13 1 0 0 0 0
11 17 1 0 0 0 0
11 37 1 0 0 0 0
12 13 1 0 0 0 0
12 38 1 0 0 0 0
13 18 1 0 0 0 0
13 39 1 0 0 0 0
14 16 2 0 0 0 0
14 19 1 0 0 0 0
15 20 2 0 0 0 0
15 21 1 0 0 0 0
16 22 1 0 0 0 0
17 23 2 0 0 0 0
17 24 1 0 0 0 0
19 25 2 0 0 0 0
20 27 1 0 0 0 0
20 42 1 0 0 0 0
21 28 2 0 0 0 0
21 43 1 0 0 0 0
22 26 2 0 0 0 0
22 44 1 0 0 0 0
23 29 1 0 0 0 0
23 45 1 0 0 0 0
24 30 2 0 0 0 0
24 46 1 0 0 0 0
25 26 1 0 0 0 0
25 47 1 0 0 0 0
27 31 2 0 0 0 0
27 48 1 0 0 0 0
28 31 1 0 0 0 0
28 49 1 0 0 0 0
29 32 2 0 0 0 0
29 50 1 0 0 0 0
30 32 1 0 0 0 0
30 51 1 0 0 0 0
32 52 1 0 0 0 0
33 53 1 0 0 0 0
33 54 1 0 0 0 0
33 55 1 0 0 0 0
34 56 1 0 0 0 0
34 57 1 0 0 0 0
34 58 1 0 0 0 0
35 59 1 0 0 0 0
35 60 1 0 0 0 0
35 61 1 0 0 0 0
36 62 1 0 0 0 0
36 63 1 0 0 0 0
36 64 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (1R,2R,3S,3aR,8bS)-1,8b-dihydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxylate
4.2 InChl
InChI=1S/C28H28O8/c1-32-18-12-10-17(11-13-18)28-23(16-8-6-5-7-9-16)22(26(30)35-4)25(29)27(28,31)24-20(34-3)14-19(33-2)15-21(24)36-28/h5-15,22-23,25,29,31H,1-4H3/t22-,23-,25-,27+,28+/m1/s1
4.3 InChlKey
VFTGDXPPYSWBSO-GWNOIRNCSA-N
4.4 Canonical SMILES
COC1=CC=C(C=C1)C23C(C(C(C2(C4=C(O3)C=C(C=C4OC)OC)O)O)C(=O)OC)C5=CC=CC=C5
4.5 lsomeric SMILES
COC1=CC=C(C=C1)[C@]23[C@@H]([C@H]([C@H]([C@]2(C4=C(O3)C=C(C=C4OC)OC)O)O)C(=O)OC)C5=CC=CC=C5
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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 米籽兰 |
Chu-lan Tree |
Aglaia odorata |
7. 相关靶点
8. 相关疾病
