3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
69 73 0 1 0 0 0 0 0999 V2000
-0.8547 -0.5203 -1.4671 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7230 -0.2527 2.0860 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8169 2.4838 0.0032 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1075 3.8762 -1.0026 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7515 0.1184 2.1947 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4908 -1.7510 -1.8311 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5087 -2.0575 2.5106 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3891 -4.4519 1.1050 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6014 4.4793 1.1845 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0307 -0.1321 -0.3158 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0243 0.3263 0.8261 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7063 1.1938 -0.7505 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5412 2.1208 0.4721 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9078 1.8615 0.9099 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3075 -0.2084 0.3047 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8947 -1.2974 0.0706 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0958 1.0209 -1.3396 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1334 -0.6541 -0.9944 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7767 3.5653 0.1448 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5523 -0.2676 0.9098 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7949 -1.1532 1.1268 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8352 -2.4996 -0.6349 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1789 -1.1679 -1.7385 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2136 1.1232 -0.5165 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2429 0.7617 -2.6993 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6220 -0.7916 0.1801 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4363 -1.2386 -1.1373 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6349 -2.2103 1.4771 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6750 -3.5567 -0.2847 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4894 0.9648 -1.0577 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5187 0.6032 -3.2404 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5748 -3.4120 0.7713 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1652 5.8501 0.9519 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8424 4.1286 2.5818 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6419 0.7048 -2.4197 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0794 0.0119 2.7100 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2367 -2.1946 -3.1628 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8958 -5.3771 2.0718 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1118 1.6433 -1.5635 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2168 1.8090 1.2686 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1205 2.2307 1.9175 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3365 0.1167 2.7440 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7831 3.4420 0.1637 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8480 -0.2398 1.7089 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1531 -2.6534 -1.4651 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9635 -1.4911 -2.7495 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1444 1.3423 0.5426 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3757 0.6775 -3.3484 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6285 -0.8868 0.5750 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6244 -4.4897 -0.8395 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3645 1.0476 -0.4197 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6375 0.4000 -4.3007 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0521 6.0070 -0.1081 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7397 6.0390 1.5362 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9599 6.5337 1.2630 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4154 4.9341 3.0521 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1206 4.0337 3.0910 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4140 3.2076 2.6938 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6353 0.5821 -2.8411 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7795 0.6476 2.1573 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0552 0.3859 3.7389 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4097 -1.0312 2.7590 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0388 -2.8692 2.5900 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5262 -3.0281 -3.1810 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1829 -2.5726 -3.5638 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9231 -1.3680 -3.8094 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6728 -6.1231 2.2596 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6635 -4.8693 3.0132 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0053 -5.8875 1.6914 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 18 1 0 0 0 0
2 11 1 0 0 0 0
2 42 1 0 0 0 0
3 14 1 0 0 0 0
3 43 1 0 0 0 0
4 19 2 0 0 0 0
5 20 1 0 0 0 0
5 36 1 0 0 0 0
6 27 1 0 0 0 0
6 37 1 0 0 0 0
7 28 1 0 0 0 0
7 63 1 0 0 0 0
8 32 1 0 0 0 0
8 38 1 0 0 0 0
9 19 1 0 0 0 0
9 33 1 0 0 0 0
9 34 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 16 1 0 0 0 0
11 14 1 0 0 0 0
11 15 1 0 0 0 0
12 13 1 0 0 0 0
12 17 1 0 0 0 0
12 39 1 0 0 0 0
13 14 1 0 0 0 0
13 19 1 0 0 0 0
13 40 1 0 0 0 0
14 41 1 0 0 0 0
15 18 2 0 0 0 0
15 20 1 0 0 0 0
16 21 2 0 0 0 0
16 22 1 0 0 0 0
17 24 2 0 0 0 0
17 25 1 0 0 0 0
18 23 1 0 0 0 0
20 26 2 0 0 0 0
21 28 1 0 0 0 0
21 44 1 0 0 0 0
22 29 2 0 0 0 0
22 45 1 0 0 0 0
23 27 2 0 0 0 0
23 46 1 0 0 0 0
24 30 1 0 0 0 0
24 47 1 0 0 0 0
25 31 2 0 0 0 0
25 48 1 0 0 0 0
26 27 1 0 0 0 0
26 49 1 0 0 0 0
28 32 2 0 0 0 0
29 32 1 0 0 0 0
29 50 1 0 0 0 0
30 35 2 0 0 0 0
30 51 1 0 0 0 0
31 35 1 0 0 0 0
31 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
36 60 1 0 0 0 0
36 61 1 0 0 0 0
36 62 1 0 0 0 0
37 64 1 0 0 0 0
37 65 1 0 0 0 0
37 66 1 0 0 0 0
38 67 1 0 0 0 0
38 68 1 0 0 0 0
38 69 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-3a-(3-hydroxy-4-methoxyphenyl)-6,8-dimethoxy-N,N-dimethyl-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxamide
4.2 InChl
InChI=1S/C29H31NO8/c1-30(2)27(33)23-24(16-9-7-6-8-10-16)29(17-11-12-20(36-4)19(31)13-17)28(34,26(23)32)25-21(37-5)14-18(35-3)15-22(25)38-29/h6-15,23-24,26,31-32,34H,1-5H3/t23-,24-,26-,28+,29+/m1/s1
4.3 InChlKey
VOSHNPGEFUCUHH-IDAMAFBJSA-N
4.4 Canonical SMILES
CN(C)C(=O)C1C(C2(C(C1O)(C3=C(O2)C=C(C=C3OC)OC)O)C4=CC(=C(C=C4)OC)O)C5=CC=CC=C5
4.5 lsomeric SMILES
CN(C)C(=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)O)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
