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
-2.6808 1.1794 1.6557 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2361 -2.8933 -0.1081 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9438 2.9203 -0.2282 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9344 -3.9393 -1.6823 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0662 -1.6535 0.6665 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4633 1.7441 0.4377 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2531 -1.3260 -0.2622 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9705 -0.6650 0.3564 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.4018 0.0385 0.3994 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0553 0.8359 0.2946 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6963 -1.3143 0.6570 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9239 -0.0706 -0.2312 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1748 2.2024 -0.4533 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1841 -1.1682 1.3615 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9794 -2.0475 1.0225 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.4932 0.9629 1.0100 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3078 3.0480 0.1654 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9280 -2.4407 -0.0379 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.6346 2.3026 0.2808 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9409 -0.5212 -0.9400 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3141 2.1236 -1.9784 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0483 -3.1813 -0.7319 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1828 -2.0160 -0.9811 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1322 4.3084 -0.4175 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1171 -2.2933 0.4299 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0442 -0.4983 -1.1841 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2120 -1.5725 1.2145 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1496 0.2538 -0.4399 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3666 -0.6769 0.4018 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0803 0.5758 0.1197 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3175 0.8168 -0.4310 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4707 2.2237 -0.4526 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3160 2.7419 0.0862 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1743 -0.9960 1.5679 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9861 0.4984 -0.2507 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1323 -0.3620 -1.2648 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0898 -1.7881 1.3865 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0463 -0.7954 2.3850 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8047 -2.7191 1.8742 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2950 1.1579 2.0711 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4639 0.4496 0.9903 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5244 3.9450 -0.4287 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0402 3.4101 1.1663 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5512 -3.1429 0.7171 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0620 2.1516 -0.7161 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3535 2.9286 0.8234 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1617 -0.9533 -1.5710 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4718 0.2235 -1.5340 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6784 -1.3130 -0.7578 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4198 1.6768 -2.4274 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4222 3.1035 -2.4522 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1773 1.5505 -2.3065 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3568 1.7380 2.0652 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2328 -1.3767 -1.7698 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5765 -2.8891 -1.5203 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1288 4.7424 -0.5009 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5711 4.7923 0.4606 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6462 4.5939 -1.3377 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5800 -2.9831 -0.2885 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5459 -2.8963 1.1430 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4008 0.2415 -1.6755 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4909 -1.1218 -1.9703 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7732 -0.9663 2.0168 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8815 -2.2998 1.6858 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7701 0.7826 -1.1696 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7208 0.9923 0.2479 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0240 0.0750 -0.7754 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3166 2.7892 -0.8156 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9652 3.7454 0.2781 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 53 1 0 0 0 0
2 15 1 0 0 0 0
2 22 1 0 0 0 0
3 13 1 0 0 0 0
3 24 1 0 0 0 0
4 22 2 0 0 0 0
5 29 2 0 0 0 0
6 30 1 0 0 0 0
6 33 1 0 0 0 0
7 23 1 0 0 0 0
7 25 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
8 29 1 0 0 0 0
9 10 1 0 0 0 0
9 14 1 0 0 0 0
9 16 1 0 0 0 0
9 20 1 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
11 12 1 0 0 0 0
11 15 1 0 0 0 0
11 18 1 0 0 0 0
11 34 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 17 1 0 0 0 0
13 21 1 0 0 0 0
14 15 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 39 1 0 0 0 0
16 19 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
17 19 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
18 22 1 0 0 0 0
18 23 1 0 0 0 0
18 44 1 0 0 0 0
19 45 1 0 0 0 0
19 46 1 0 0 0 0
20 47 1 0 0 0 0
20 48 1 0 0 0 0
20 49 1 0 0 0 0
21 50 1 0 0 0 0
21 51 1 0 0 0 0
21 52 1 0 0 0 0
23 54 1 0 0 0 0
23 55 1 0 0 0 0
24 56 1 0 0 0 0
24 57 1 0 0 0 0
24 58 1 0 0 0 0
25 27 1 0 0 0 0
25 59 1 0 0 0 0
25 60 1 0 0 0 0
26 28 1 0 0 0 0
26 61 1 0 0 0 0
26 62 1 0 0 0 0
27 63 1 0 0 0 0
27 64 1 0 0 0 0
28 65 1 0 0 0 0
28 66 1 0 0 0 0
29 30 1 0 0 0 0
30 31 2 0 0 0 0
31 32 1 0 0 0 0
31 67 1 0 0 0 0
32 33 2 0 0 0 0
32 68 1 0 0 0 0
33 69 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3R,3aR,4aS,5R,8aR,9aR)-3-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-4a-hydroxy-5-methoxy-5,8a-dimethyl-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
4.2 InChl
InChI=1S/C25H36N2O6/c1-23-7-5-8-24(2,31-3)25(23,30)14-17-18(22(29)33-20(17)15-23)16-26-9-11-27(12-10-26)21(28)19-6-4-13-32-19/h4,6,13,17-18,20,30H,5,7-12,14-16H2,1-3H3/t17-,18+,20-,23-,24-,25+/m1/s1
4.3 InChlKey
CBIBKNBSAQKIMT-CQTYLLACSA-N
4.4 Canonical SMILES
C[C@]12CCC[C@@]([C@@]1(C[C@H]3[C@@H](C2)OC(=O)[C@H]3CN4CCN(CC4)C(=O)C5=CC=CO5)O)(C)OC
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
