3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 61 0 0 0 0 0 0 0999 V2000
-5.2048 0.4027 1.4097 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4021 0.5134 -0.4207 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2726 1.2100 -1.7271 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3326 1.4151 0.1264 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0058 1.2199 0.4731 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7011 2.8137 0.0371 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5755 0.0088 -0.3675 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5613 -0.7455 -1.2134 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7572 -1.1782 -0.3763 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2685 0.2102 -0.8303 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8244 3.1067 1.0383 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4773 3.6760 0.3634 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1875 3.1197 -1.3842 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9502 0.5424 0.8732 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3436 0.9093 -0.0540 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2139 -0.0092 0.4817 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2200 0.3754 -0.1115 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0221 1.1262 -0.5134 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0188 1.2312 1.6543 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7175 1.4157 1.1892 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8481 -0.3179 -2.1678 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7182 -1.0048 0.0270 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1726 -1.6404 -1.0756 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8030 -1.6360 1.2566 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6978 -2.9454 -0.9449 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3282 -2.9411 1.3874 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7756 -3.5957 0.2867 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1072 -3.6457 -2.1218 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4114 -3.6366 2.7041 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8917 -0.1073 -2.0413 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1300 -1.6654 -1.6199 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5677 -1.5283 -1.0239 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4637 -2.0115 0.2752 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5342 2.8098 2.0531 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0566 4.1780 1.0609 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7574 2.5874 0.8004 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7678 4.7355 0.3600 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6764 3.6025 -0.3794 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0712 3.4899 1.3650 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1151 2.5996 -1.6409 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3840 4.1919 -1.5032 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4381 2.8386 -2.1325 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5076 0.8514 -0.1320 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0902 -0.3047 1.0682 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8337 1.0820 1.4637 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3047 1.6374 2.6211 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0371 1.9861 1.8147 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9241 -0.9006 -2.0854 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5585 -0.9964 -2.6411 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7172 0.5063 -2.8772 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1143 -1.1290 -2.0330 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2325 -1.1204 2.1118 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4019 -4.6119 0.3888 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4811 -3.2294 -3.0633 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0170 -3.5487 -2.1078 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3677 -4.7095 -2.1155 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4979 -3.4595 3.2805 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2681 -3.2803 3.2864 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5405 -4.7163 2.5730 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 16 1 0 0 0 0
2 17 2 0 0 0 0
3 18 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 17 1 0 0 0 0
5 18 1 0 0 0 0
5 45 1 0 0 0 0
6 11 1 0 0 0 0
6 12 1 0 0 0 0
6 13 1 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 14 2 0 0 0 0
8 9 1 0 0 0 0
8 30 1 0 0 0 0
8 31 1 0 0 0 0
9 16 1 0 0 0 0
9 32 1 0 0 0 0
9 33 1 0 0 0 0
10 15 2 0 0 0 0
10 21 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
14 19 1 0 0 0 0
15 18 1 0 0 0 0
15 20 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
17 22 1 0 0 0 0
19 20 2 0 0 0 0
19 46 1 0 0 0 0
20 47 1 0 0 0 0
21 48 1 0 0 0 0
21 49 1 0 0 0 0
21 50 1 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
23 25 1 0 0 0 0
23 51 1 0 0 0 0
24 26 2 0 0 0 0
24 52 1 0 0 0 0
25 27 2 0 0 0 0
25 28 1 0 0 0 0
26 27 1 0 0 0 0
26 29 1 0 0 0 0
27 53 1 0 0 0 0
28 54 1 0 0 0 0
28 55 1 0 0 0 0
28 56 1 0 0 0 0
29 57 1 0 0 0 0
29 58 1 0 0 0 0
29 59 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-5-methyl-3,4-dihydro-2H-chromene-6-carbohydrazide
4.2 InChl
InChI=1S/C24H30N2O3/c1-15-12-16(2)14-18(13-15)23(28)26(24(4,5)6)25-22(27)20-9-10-21-19(17(20)3)8-7-11-29-21/h9-10,12-14H,7-8,11H2,1-6H3,(H,25,27)
4.3 InChlKey
HPNSNYBUADCFDR-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=CC(=C1)C(=O)N(C(C)(C)C)NC(=O)C2=C(C3=C(C=C2)OCCC3)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
