3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 57 0 1 0 0 0 0 0999 V2000
-4.7730 -2.7762 -0.2042 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.9998 -1.5548 0.1779 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6736 1.7286 0.3348 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2963 -1.4735 -1.9001 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3489 2.9558 0.0059 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6609 -0.4470 -0.4546 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9820 0.2834 1.3921 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4235 -0.2624 0.7448 N 0 0 0 0 0 0 0 0 0 0 0 0
6.7123 0.0206 -0.7985 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8129 -0.7324 0.3452 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1301 -1.0966 1.6745 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2354 -0.4039 1.8071 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3186 0.7000 0.2737 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1163 -1.0668 -0.8152 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0888 -0.5088 0.5632 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9937 -0.8198 2.9095 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7426 0.6407 0.0826 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5721 -0.8365 -0.6327 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0606 -0.6996 0.0344 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6813 1.6438 -0.0427 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3687 -1.1040 -0.1445 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3830 -0.2962 -0.3245 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0074 1.2494 -0.2241 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3492 -0.1148 -0.2747 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7596 0.0321 0.2105 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1102 0.3096 -0.5723 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4078 3.9062 -0.1359 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1091 -0.5994 -1.7988 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9830 -0.4831 -1.5372 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3684 1.8056 -0.6963 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0464 -2.1831 1.6671 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7680 -0.8613 2.6519 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1082 0.6571 2.0567 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2108 0.2473 3.0216 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4786 -1.1502 3.8182 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9444 -1.3596 2.8575 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1732 -0.9405 -1.5293 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7285 -0.0183 1.6816 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4284 -1.2936 -0.7777 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1348 0.4434 -1.0952 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8241 1.9569 -0.3318 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4100 -0.1413 -1.7552 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3585 0.0023 0.4508 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9586 4.9026 -0.0729 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1302 3.8253 0.6833 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8856 3.8291 -1.1184 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1490 -0.9366 -1.7768 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5118 -1.3450 -2.3326 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0647 0.3597 -2.3246 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0452 -0.2963 -1.3484 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8032 -1.5583 -1.4286 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7692 -0.2169 -2.5784 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1137 2.1706 -1.6977 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4212 2.0384 -0.5057 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7632 2.3690 0.0223 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
2 10 1 0 0 0 0
2 19 1 0 0 0 0
3 13 2 0 0 0 0
4 14 2 0 0 0 0
5 20 1 0 0 0 0
5 27 1 0 0 0 0
6 24 1 0 0 0 0
6 28 1 0 0 0 0
7 25 2 0 0 0 0
8 15 1 0 0 0 0
8 22 1 0 0 0 0
8 38 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
9 42 1 0 0 0 0
10 11 1 0 0 0 0
10 13 1 0 0 0 0
10 14 1 0 0 0 0
11 12 1 0 0 0 0
11 16 1 0 0 0 0
11 31 1 0 0 0 0
12 15 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 17 1 0 0 0 0
14 18 1 0 0 0 0
15 18 2 0 0 0 0
16 34 1 0 0 0 0
16 35 1 0 0 0 0
16 36 1 0 0 0 0
17 19 2 0 0 0 0
17 20 1 0 0 0 0
18 37 1 0 0 0 0
19 21 1 0 0 0 0
20 23 2 0 0 0 0
21 24 2 0 0 0 0
22 25 1 0 0 0 0
22 39 1 0 0 0 0
22 40 1 0 0 0 0
23 24 1 0 0 0 0
23 41 1 0 0 0 0
26 29 1 0 0 0 0
26 30 1 0 0 0 0
26 43 1 0 0 0 0
27 44 1 0 0 0 0
27 45 1 0 0 0 0
27 46 1 0 0 0 0
28 47 1 0 0 0 0
28 48 1 0 0 0 0
28 49 1 0 0 0 0
29 50 1 0 0 0 0
29 51 1 0 0 0 0
29 52 1 0 0 0 0
30 53 1 0 0 0 0
30 54 1 0 0 0 0
30 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[[(2S,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3,3'-dioxospiro[1-benzofuran-2,4'-cyclohexene]-1'-yl]amino]-N-propan-2-ylacetamide
4.2 InChl
InChI=1S/C21H25ClN2O6/c1-10(2)24-16(26)9-23-12-6-11(3)21(15(25)7-12)20(27)17-13(28-4)8-14(29-5)18(22)19(17)30-21/h7-8,10-11,23H,6,9H2,1-5H3,(H,24,26)/t11-,21+/m1/s1
4.3 InChlKey
SBIPVEHPOCEBNW-FIKIJFGZSA-N
4.4 Canonical SMILES
C[C@@H]1CC(=CC(=O)[C@]12C(=O)C3=C(O2)C(=C(C=C3OC)OC)Cl)NCC(=O)NC(C)C
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
