3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
65 69 0 1 0 0 0 0 0999 V2000
-0.6895 -0.4779 -1.3191 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7909 -0.0670 2.2214 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6276 2.6192 -0.0386 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4134 3.9107 -0.8708 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8021 0.4223 2.1029 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3358 -1.5470 -1.9588 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2086 -4.4474 1.7072 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7736 4.4806 1.2936 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0688 -0.0733 -0.1289 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9814 0.4697 0.9217 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8870 1.2045 -0.5625 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6762 2.1875 0.6083 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8087 2.0016 0.9534 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2464 -0.0375 0.3329 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9174 -1.2554 0.3667 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3054 0.9548 -1.0455 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0020 -0.5434 -0.9323 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9919 3.6071 0.2421 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5311 -0.0244 0.8512 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8573 -2.4833 -0.2929 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7477 -1.1012 1.4773 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0140 -1.0482 -1.7272 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3674 1.0493 -0.1507 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5347 0.6329 -2.3800 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5687 -0.5377 0.0693 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3114 -1.0461 -1.2133 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6270 -3.5560 0.1576 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5173 -2.1738 1.9277 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6698 0.8199 -0.5945 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8370 0.4036 -2.8237 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4569 -3.4012 1.2679 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0232 5.9013 1.2059 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9047 0.4971 -1.9309 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1654 0.3876 2.5275 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0093 -2.0552 -3.2510 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0989 -5.6737 0.9862 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3699 1.6448 -1.4315 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2763 1.9189 1.4837 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0682 2.4254 1.9296 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4330 0.3520 2.8195 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5642 3.5815 0.0847 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2278 -2.6450 -1.1623 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8023 -0.1692 2.0283 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7431 -1.4213 -2.7072 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2331 1.3154 0.8912 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7113 0.5541 -3.0845 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4674 4.1161 2.1906 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6029 -0.5783 0.3961 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5332 -4.4807 -0.4016 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1587 -2.0486 2.7959 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5017 0.8963 0.0996 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0198 0.1514 -3.8641 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9638 6.1148 1.7194 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0899 6.2241 0.1642 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2064 6.4250 1.7081 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9188 0.3190 -2.2765 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7996 1.0257 1.9026 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1966 0.8032 3.5401 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5403 -0.6393 2.5941 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3336 -2.9149 -3.1867 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9403 -2.4137 -3.7022 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6188 -1.2688 -3.9059 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7636 -6.3952 1.4725 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0851 -6.0844 1.0427 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4458 -5.5654 -0.0470 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 17 1 0 0 0 0
2 10 1 0 0 0 0
2 40 1 0 0 0 0
3 13 1 0 0 0 0
3 41 1 0 0 0 0
4 18 2 0 0 0 0
5 19 1 0 0 0 0
5 34 1 0 0 0 0
6 26 1 0 0 0 0
6 35 1 0 0 0 0
7 31 1 0 0 0 0
7 36 1 0 0 0 0
8 18 1 0 0 0 0
8 32 1 0 0 0 0
8 47 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 13 1 0 0 0 0
10 14 1 0 0 0 0
11 12 1 0 0 0 0
11 16 1 0 0 0 0
11 37 1 0 0 0 0
12 13 1 0 0 0 0
12 18 1 0 0 0 0
12 38 1 0 0 0 0
13 39 1 0 0 0 0
14 17 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 23 2 0 0 0 0
16 24 1 0 0 0 0
17 22 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 48 1 0 0 0 0
27 31 2 0 0 0 0
27 49 1 0 0 0 0
28 31 1 0 0 0 0
28 50 1 0 0 0 0
29 33 2 0 0 0 0
29 51 1 0 0 0 0
30 33 1 0 0 0 0
30 52 1 0 0 0 0
32 53 1 0 0 0 0
32 54 1 0 0 0 0
32 55 1 0 0 0 0
33 56 1 0 0 0 0
34 57 1 0 0 0 0
34 58 1 0 0 0 0
34 59 1 0 0 0 0
35 60 1 0 0 0 0
35 61 1 0 0 0 0
35 62 1 0 0 0 0
36 63 1 0 0 0 0
36 64 1 0 0 0 0
36 65 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,2R,3S,3aR,8bS)-1,8b-dihydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-N-methyl-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxamide
4.2 InChl
InChI=1S/C28H29NO7/c1-29-26(31)22-23(16-8-6-5-7-9-16)28(17-10-12-18(33-2)13-11-17)27(32,25(22)30)24-20(35-4)14-19(34-3)15-21(24)36-28/h5-15,22-23,25,30,32H,1-4H3,(H,29,31)/t22-,23-,25-,27+,28+/m1/s1
4.3 InChlKey
UUOCVXYUMKAOKK-GWNOIRNCSA-N
4.4 Canonical SMILES
CNC(=O)C1C(C2(C(C1O)(C3=C(O2)C=C(C=C3OC)OC)O)C4=CC=C(C=C4)OC)C5=CC=CC=C5
4.5 lsomeric SMILES
CNC(=O)[C@@H]1[C@H]([C@]2([C@@]([C@@H]1O)(C3=C(O2)C=C(C=C3OC)OC)O)C4=CC=C(C=C4)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
7. 相关靶点
8. 相关疾病
