3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
68 71 0 1 0 0 0 0 0999 V2000
0.0595 -2.8475 2.1484 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.5208 -0.4885 -1.4692 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3578 -2.2686 0.1479 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6381 2.5713 0.0171 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8983 1.0872 2.0120 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7887 1.2405 0.9529 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1078 0.8504 -0.4880 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.7939 -0.1132 1.5371 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4933 -1.2319 -0.2901 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4121 -0.6408 -1.3676 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2766 -0.2313 0.8530 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5126 0.8406 0.3608 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1567 -1.6572 -0.8952 C 0 0 2 0 0 0 0 0 0 0 0 0
6.7378 -0.1603 -0.7780 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6028 0.2486 1.4421 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3670 -2.6849 -2.0064 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3629 -0.4333 -0.7542 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2698 -1.4496 0.1689 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6665 1.8158 -0.0655 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5714 2.1953 2.0390 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3669 0.5098 -0.8989 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1754 -1.5790 0.9985 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7527 0.4019 -0.0706 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8479 -0.6367 0.8726 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4949 1.5992 -1.9077 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8462 1.3600 -0.1648 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2851 1.6746 -0.6411 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4952 0.8880 -0.2933 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4010 0.3832 -1.1585 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6888 0.6383 1.1835 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5287 -0.3966 -0.6720 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6983 -0.6241 0.6376 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3776 0.5551 -2.6522 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8339 -1.4161 1.2018 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9823 -2.1164 0.1428 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9259 0.2020 -1.8744 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6483 -1.3854 -2.1349 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6891 -0.6847 1.6596 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7221 0.6479 0.5031 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0063 1.7218 -0.0610 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3088 -1.0263 -0.4182 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3029 0.2819 -1.6053 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3455 0.9835 2.2122 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1002 -0.5915 1.9444 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4011 -3.1072 -2.3104 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9802 -3.5258 -1.6657 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8040 -2.2485 -2.9093 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0512 1.0554 -0.7520 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1796 2.6125 -0.6399 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5630 2.2449 0.3989 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9309 3.0339 1.7421 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1558 1.7156 2.9306 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5269 2.6157 2.3766 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7249 -0.7049 1.5141 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2918 1.3972 -2.6313 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4275 1.7086 -2.4879 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7269 2.5486 -1.4146 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1897 -0.1429 -0.6893 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1985 2.5627 -0.0041 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2825 2.0464 -1.6682 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2335 -0.7908 -1.3979 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9516 -0.3011 2.5232 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2344 1.1545 -2.9792 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4314 -0.4203 -3.1498 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4742 1.0424 -3.0241 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4583 -2.2840 1.7540 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5044 -1.7844 0.4182 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4274 -0.8005 1.8860 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
2 13 1 0 0 0 0
2 17 1 0 0 0 0
3 13 1 0 0 0 0
3 18 1 0 0 0 0
4 26 2 0 0 0 0
5 30 2 0 0 0 0
6 12 1 0 0 0 0
6 19 1 0 0 0 0
6 20 1 0 0 0 0
7 26 1 0 0 0 0
7 27 1 0 0 0 0
7 58 1 0 0 0 0
8 30 1 0 0 0 0
8 32 1 0 0 0 0
8 62 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 13 1 0 0 0 0
9 35 1 0 0 0 0
10 14 1 0 0 0 0
10 36 1 0 0 0 0
10 37 1 0 0 0 0
11 15 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
12 14 1 0 0 0 0
12 15 1 0 0 0 0
12 40 1 0 0 0 0
13 16 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
15 43 1 0 0 0 0
15 44 1 0 0 0 0
16 45 1 0 0 0 0
16 46 1 0 0 0 0
16 47 1 0 0 0 0
17 18 1 0 0 0 0
17 21 2 0 0 0 0
18 22 2 0 0 0 0
19 48 1 0 0 0 0
19 49 1 0 0 0 0
19 50 1 0 0 0 0
20 51 1 0 0 0 0
20 52 1 0 0 0 0
20 53 1 0 0 0 0
21 23 1 0 0 0 0
21 25 1 0 0 0 0
22 24 1 0 0 0 0
23 24 2 0 0 0 0
23 26 1 0 0 0 0
24 54 1 0 0 0 0
25 55 1 0 0 0 0
25 56 1 0 0 0 0
25 57 1 0 0 0 0
27 28 1 0 0 0 0
27 59 1 0 0 0 0
27 60 1 0 0 0 0
28 29 2 0 0 0 0
28 30 1 0 0 0 0
29 31 1 0 0 0 0
29 33 1 0 0 0 0
31 32 2 0 0 0 0
31 61 1 0 0 0 0
32 34 1 0 0 0 0
33 63 1 0 0 0 0
33 64 1 0 0 0 0
33 65 1 0 0 0 0
34 66 1 0 0 0 0
34 67 1 0 0 0 0
34 68 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R)-7-chloro-2-[4-(dimethylamino)cyclohexyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxamide
4.2 InChl
InChI=1S/C26H34ClN3O4/c1-14-11-15(2)29-25(32)20(14)13-28-24(31)19-12-21(27)23-22(16(19)3)33-26(4,34-23)17-7-9-18(10-8-17)30(5)6/h11-12,17-18H,7-10,13H2,1-6H3,(H,28,31)(H,29,32)/t17?,18?,26-/m1/s1
4.3 InChlKey
SSDRNUPMYCFXGM-ZZHSESOFSA-N
4.4 Canonical SMILES
CC1=CC(=C(C(=O)N1)CNC(=O)C2=CC(=C3C(=C2C)OC(O3)(C)C4CCC(CC4)N(C)C)Cl)C
4.5 lsomeric SMILES
CC1=CC(=C(C(=O)N1)CNC(=O)C2=CC(=C3C(=C2C)O[C@@](O3)(C)C4CCC(CC4)N(C)C)Cl)C
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
