3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
63 68 0 1 0 0 0 0 0999 V2000
-3.3010 2.4197 -1.6786 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4731 -2.6127 -0.0970 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2128 -3.6557 -1.7066 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8685 -1.6684 0.6324 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3638 1.7504 0.5020 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0598 -1.1753 -0.2439 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8003 -0.6111 0.3683 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1546 1.0917 0.4353 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.5273 0.3576 0.5342 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3099 2.4423 -0.2453 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0722 0.1708 -0.1441 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8816 -1.1035 0.7009 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3496 -0.8961 1.4286 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1825 -1.8069 1.0530 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.5568 1.3032 1.2165 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3417 3.3537 0.3643 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1978 3.0868 -1.0500 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6902 2.6587 0.5178 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1513 -2.2317 -0.0305 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.0888 -0.0715 -0.8430 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2982 -2.9199 -0.7361 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0361 -1.8138 -0.9718 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9006 -2.1861 0.4138 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8673 -0.3459 -1.1499 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0226 -1.5194 1.2080 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0004 0.3529 -0.3953 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1958 -0.6649 0.4008 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9437 0.5737 0.1468 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1829 0.7937 -0.4082 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3772 2.1956 -0.3927 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2427 2.7322 0.1704 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8326 1.3274 1.4614 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1144 0.7013 -0.1653 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3112 -0.0713 -1.1853 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3497 -0.8236 1.6189 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2800 -1.4785 1.4326 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1819 -0.5645 2.4624 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0239 -2.5074 1.8844 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2566 1.4837 2.2574 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5420 0.8220 1.2595 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4730 4.2624 -0.2355 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9834 3.6765 1.3495 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1650 4.1676 -1.1207 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2253 2.6217 -1.1217 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1538 2.5298 -0.4663 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3665 3.3006 1.0944 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7896 -2.9651 0.7017 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4123 -0.7291 -1.3925 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2906 0.7800 -1.4977 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0352 -0.6115 -0.7214 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4397 -1.1409 -1.7387 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3273 -2.6826 -1.5384 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3372 -2.8691 -0.3273 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3178 -2.7916 1.1152 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2420 0.4256 -1.6151 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2892 -0.9602 -1.9568 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6084 -0.9231 2.0304 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6744 -2.2786 1.6532 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6301 0.8833 -1.1158 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5991 1.0842 0.3164 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8645 0.0414 -0.7791 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2364 2.7460 -0.7478 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9231 3.7398 0.3928 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 17 1 0 0 0 0
2 14 1 0 0 0 0
2 21 1 0 0 0 0
3 21 2 0 0 0 0
4 27 2 0 0 0 0
5 28 1 0 0 0 0
5 31 1 0 0 0 0
6 22 1 0 0 0 0
6 23 1 0 0 0 0
6 24 1 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
7 27 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
8 32 1 0 0 0 0
9 13 1 0 0 0 0
9 15 1 0 0 0 0
9 20 1 0 0 0 0
10 16 1 0 0 0 0
10 17 1 0 0 0 0
11 12 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 14 1 0 0 0 0
12 19 1 0 0 0 0
12 35 1 0 0 0 0
13 14 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 38 1 0 0 0 0
15 18 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 18 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
19 21 1 0 0 0 0
19 22 1 0 0 0 0
19 47 1 0 0 0 0
20 48 1 0 0 0 0
20 49 1 0 0 0 0
20 50 1 0 0 0 0
22 51 1 0 0 0 0
22 52 1 0 0 0 0
23 25 1 0 0 0 0
23 53 1 0 0 0 0
23 54 1 0 0 0 0
24 26 1 0 0 0 0
24 55 1 0 0 0 0
24 56 1 0 0 0 0
25 57 1 0 0 0 0
25 58 1 0 0 0 0
26 59 1 0 0 0 0
26 60 1 0 0 0 0
27 28 1 0 0 0 0
28 29 2 0 0 0 0
29 30 1 0 0 0 0
29 61 1 0 0 0 0
30 31 2 0 0 0 0
30 62 1 0 0 0 0
31 63 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3R,3aR,4aR,5S,8aR,9aR)-3-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one
4.2 InChl
InChI=1S/C24H32N2O5/c1-23-5-3-6-24(15-30-24)20(23)12-16-17(22(28)31-19(16)13-23)14-25-7-9-26(10-8-25)21(27)18-4-2-11-29-18/h2,4,11,16-17,19-20H,3,5-10,12-15H2,1H3/t16-,17+,19-,20-,23-,24-/m1/s1
4.3 InChlKey
MHISSMBNWCQCTD-XEKLICLBSA-N
4.4 Canonical SMILES
C[C@]12CCC[C@]3([C@@H]1C[C@H]4[C@@H](C2)OC(=O)[C@H]4CN5CCN(CC5)C(=O)C6=CC=CO6)CO3
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
