3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
62 66 0 1 0 0 0 0 0999 V2000
3.4690 -2.5172 0.1246 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1791 -3.5460 1.7204 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4749 -1.5273 -1.2993 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4825 1.7580 -0.1551 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9705 -0.8326 0.4057 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6665 -0.3600 -0.4472 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6825 0.4094 -0.4737 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3572 1.2109 -0.2936 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9513 -0.8992 -0.5967 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2000 -1.6670 -0.9983 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4089 -0.8167 -1.3818 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2442 0.3239 0.2913 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1707 -2.0073 0.1137 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7298 1.3170 -1.1854 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6233 2.5189 0.4416 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2784 -0.0646 0.8747 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9478 2.6634 -0.4876 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6343 3.4056 -0.2475 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2892 -2.7824 0.7741 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1003 -1.5556 1.0905 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0511 2.8985 1.5948 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5853 -1.6782 -0.6278 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9852 -0.3798 1.3677 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6755 -0.9094 -1.3722 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0978 0.4057 0.6691 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0385 -0.5419 -0.7017 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9529 0.4906 -0.2254 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2571 0.4212 0.1833 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6221 1.7431 0.5328 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5084 2.5187 0.3091 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0066 1.5057 -1.2956 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4199 -0.5529 -1.4917 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9813 -2.3357 -1.8423 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2354 -0.4571 -2.4052 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3039 -1.4508 -1.4194 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5146 0.0102 1.3061 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3238 0.9145 0.3832 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7810 -2.7239 -0.6194 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6908 0.7940 -1.2693 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3995 1.5193 -2.2133 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2144 -0.6117 0.7121 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6085 -0.7309 1.4224 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5039 0.7694 1.5459 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6085 3.2859 -1.1026 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4684 2.5121 0.4652 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8368 4.3140 0.3323 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2176 3.7344 -1.2079 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5354 -0.9346 1.8826 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3072 -2.4365 1.6068 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2983 3.8494 2.0561 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3282 2.2816 2.1150 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8728 -1.9745 -1.4016 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0089 -2.5903 -0.1873 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4230 -1.2371 1.8963 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5253 0.2711 2.1209 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2426 -0.0620 -1.9186 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1592 -1.5573 -2.1107 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7101 1.3459 0.2593 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8736 0.6427 1.4031 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8755 -0.4639 0.2283 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5774 2.0876 0.9017 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2945 3.5711 0.4248 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 19 1 0 0 0 0
2 19 2 0 0 0 0
3 26 2 0 0 0 0
4 27 1 0 0 0 0
4 30 1 0 0 0 0
5 20 1 0 0 0 0
5 22 1 0 0 0 0
5 23 1 0 0 0 0
6 24 1 0 0 0 0
6 25 1 0 0 0 0
6 26 1 0 0 0 0
7 8 1 0 0 0 0
7 11 1 0 0 0 0
7 14 1 0 0 0 0
7 16 1 0 0 0 0
8 12 1 0 0 0 0
8 15 1 0 0 0 0
8 31 1 0 0 0 0
9 10 1 0 0 0 0
9 12 1 0 0 0 0
9 13 1 0 0 0 0
9 32 1 0 0 0 0
10 11 1 0 0 0 0
10 33 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 19 1 0 0 0 0
13 20 1 0 0 0 0
13 38 1 0 0 0 0
14 17 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
15 18 1 0 0 0 0
15 21 2 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
17 18 1 0 0 0 0
17 44 1 0 0 0 0
17 45 1 0 0 0 0
18 46 1 0 0 0 0
18 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
22 24 1 0 0 0 0
22 52 1 0 0 0 0
22 53 1 0 0 0 0
23 25 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
25 58 1 0 0 0 0
25 59 1 0 0 0 0
26 27 1 0 0 0 0
27 28 2 0 0 0 0
28 29 1 0 0 0 0
28 60 1 0 0 0 0
29 30 2 0 0 0 0
29 61 1 0 0 0 0
30 62 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3aR,8aR,9aR)-3-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one
4.2 InChl
InChI=1S/C24H32N2O4/c1-16-5-3-7-24(2)14-21-17(13-19(16)24)18(23(28)30-21)15-25-8-10-26(11-9-25)22(27)20-6-4-12-29-20/h4,6,12,17-19,21H,1,3,5,7-11,13-15H2,2H3/t17-,18?,19?,21-,24-/m1/s1
4.3 InChlKey
VOSKLAZEFVHLSS-HREAJGOWSA-N
4.4 Canonical SMILES
C[C@]12CCCC(=C)C1C[C@H]3[C@@H](C2)OC(=O)C3CN4CCN(CC4)C(=O)C5=CC=CO5
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
