3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
61 64 0 1 0 0 0 0 0999 V2000
-5.7609 2.1581 0.3918 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-2.7835 1.6062 -0.0069 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1404 1.6320 2.1205 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7800 -1.2785 -0.4853 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1346 -3.0738 -0.4191 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1083 -0.5300 0.2871 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6836 -1.7627 1.4090 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8002 1.5676 -0.4808 N 0 0 0 0 0 0 0 0 0 0 0 0
6.0459 -0.0330 0.0681 N 0 0 0 0 0 0 0 0 0 0 0 0
7.6505 -3.2189 -0.3677 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4448 1.0799 -0.2162 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8322 1.7403 -1.4630 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7190 1.6727 0.6365 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6526 1.3733 -1.6148 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4407 1.5025 -0.3308 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9172 0.3022 1.2872 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0609 2.2362 0.1647 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7553 -0.6407 0.4179 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8583 1.2254 -0.6658 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6303 1.4579 1.0150 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6320 -0.4247 -0.3337 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5935 1.4412 -2.7586 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8440 1.5644 0.8711 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0387 -0.6913 -0.1998 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6381 0.5353 -0.0105 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8559 -0.9663 -0.7147 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7420 -1.8776 -0.2331 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0055 0.6292 0.1564 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1250 -1.7976 -0.0657 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7528 -0.5530 0.1276 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4286 -1.9980 0.2298 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9668 -4.2364 -0.4351 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6032 -0.6418 1.6189 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8934 2.8303 -1.3218 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3358 2.3853 1.3768 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0901 2.0327 -2.3765 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7610 0.3481 -1.9909 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9626 -0.1830 1.5182 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4319 0.4416 2.2475 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6570 2.5209 1.0419 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9075 3.1492 -0.4237 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1683 1.4588 -1.4199 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9058 -1.5657 0.9869 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1909 -0.9099 -0.4848 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3636 1.0473 -1.6291 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8352 1.6733 -0.8865 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6388 1.7575 -2.6862 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1450 1.9818 -3.5992 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5740 0.3743 -3.0031 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3776 1.6804 1.8068 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2862 -1.4324 -1.5272 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7215 -0.4595 -1.1599 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7723 -2.6693 -0.0769 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4436 -3.3926 -1.3460 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0367 -3.9946 0.1601 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3129 -5.1001 -0.5935 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6748 -4.2100 -1.2703 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4678 -4.3830 0.5277 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6907 -0.5317 1.5903 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1899 0.1419 2.2613 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3632 -1.6270 2.0313 H 0 0 0 0 0 0 0 0 0 0 0 0
1 28 1 0 0 0 0
2 11 1 0 0 0 0
2 25 1 0 0 0 0
3 20 2 0 0 0 0
4 21 2 0 0 0 0
5 27 1 0 0 0 0
5 32 1 0 0 0 0
6 30 1 0 0 0 0
6 33 1 0 0 0 0
7 31 2 0 0 0 0
8 13 1 0 0 0 0
8 15 1 0 0 0 0
8 42 1 0 0 0 0
9 18 1 0 0 0 0
9 19 1 0 0 0 0
9 26 1 0 0 0 0
10 31 1 0 0 0 0
10 54 1 0 0 0 0
10 55 1 0 0 0 0
11 12 1 0 0 0 0
11 20 1 0 0 0 0
11 21 1 0 0 0 0
12 14 1 0 0 0 0
12 22 1 0 0 0 0
12 34 1 0 0 0 0
13 16 1 0 0 0 0
13 17 1 0 0 0 0
13 35 1 0 0 0 0
14 15 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 23 2 0 0 0 0
16 18 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
17 19 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
18 43 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 23 1 0 0 0 0
21 24 1 0 0 0 0
22 47 1 0 0 0 0
22 48 1 0 0 0 0
22 49 1 0 0 0 0
23 50 1 0 0 0 0
24 25 2 0 0 0 0
24 27 1 0 0 0 0
25 28 1 0 0 0 0
26 31 1 0 0 0 0
26 51 1 0 0 0 0
26 52 1 0 0 0 0
27 29 2 0 0 0 0
28 30 2 0 0 0 0
29 30 1 0 0 0 0
29 53 1 0 0 0 0
32 56 1 0 0 0 0
32 57 1 0 0 0 0
32 58 1 0 0 0 0
33 59 1 0 0 0 0
33 60 1 0 0 0 0
33 61 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[4-[[(2S,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3,3'-dioxospiro[1-benzofuran-2,4'-cyclohexene]-1'-yl]amino]piperidin-1-yl]acetamide
4.2 InChl
InChI=1S/C23H28ClN3O6/c1-12-8-14(26-13-4-6-27(7-5-13)11-18(25)29)9-17(28)23(12)22(30)19-15(31-2)10-16(32-3)20(24)21(19)33-23/h9-10,12-13,26H,4-8,11H2,1-3H3,(H2,25,29)/t12-,23+/m1/s1
4.3 InChlKey
LQSJGUZKMVLUJF-SPSFWMDKSA-N
4.4 Canonical SMILES
C[C@@H]1CC(=CC(=O)[C@]12C(=O)C3=C(O2)C(=C(C=C3OC)OC)Cl)NC4CCN(CC4)CC(=O)N
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
