3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 56 0 1 0 0 0 0 0999 V2000
0.0669 -1.0881 2.0720 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0449 0.7903 -2.0695 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6059 1.4716 0.1270 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1519 0.0983 -0.2634 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8033 -1.9204 0.0810 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3888 0.4737 -1.3033 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5811 1.7749 -1.4915 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2461 -2.2730 -0.4483 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1518 -1.3524 0.2027 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6568 -1.7078 -0.1760 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1792 -3.6772 0.1963 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0787 -2.4376 -1.9710 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8597 1.1460 0.2509 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1875 -1.7344 1.0331 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4781 2.2117 -0.5526 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4989 -2.3843 0.6479 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7650 1.2600 1.3038 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0180 3.4837 -0.3136 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5917 -1.3585 0.5058 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2962 2.5342 1.5319 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9310 3.6268 0.7394 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8208 -0.7500 -0.7282 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3743 -1.0161 1.6084 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8325 0.2014 -0.8596 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3862 -0.0650 1.4770 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6153 0.5438 0.2430 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2009 0.3837 -3.1450 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3600 1.7647 1.3017 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3583 -1.2670 1.2781 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8158 -0.7488 -0.6783 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4297 -2.3906 -0.5493 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8332 -1.5784 0.8966 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2298 -4.1783 -0.0214 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9805 -4.3242 -0.1792 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2858 -3.6158 1.2852 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1120 -2.8812 -2.2291 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1558 -1.4748 -2.4867 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8562 -3.0909 -2.3839 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5673 -2.3922 -0.7860 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7550 -3.1111 1.4288 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4062 -2.9637 -0.2782 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0414 0.4197 1.9287 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7403 4.3373 -0.9233 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0051 2.6775 2.3439 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3616 4.6039 0.9433 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1782 -1.0545 -1.5476 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2038 -1.4827 2.5751 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9536 0.1514 2.3755 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5101 0.9511 -4.0291 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1528 0.6393 -2.9548 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3354 -0.6764 -3.3856 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1026 2.5211 1.0274 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9144 0.8883 1.6545 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7327 2.2044 2.0846 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 2 0 0 0 0
2 24 1 0 0 0 0
2 27 1 0 0 0 0
3 26 1 0 0 0 0
3 28 1 0 0 0 0
4 6 1 0 0 0 0
4 9 1 0 0 0 0
4 13 1 0 0 0 0
5 9 1 0 0 0 0
5 14 1 0 0 0 0
5 39 1 0 0 0 0
6 7 2 0 0 0 0
7 15 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
8 12 1 0 0 0 0
9 29 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 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
12 38 1 0 0 0 0
13 15 1 0 0 0 0
13 17 2 0 0 0 0
14 16 1 0 0 0 0
15 18 2 0 0 0 0
16 19 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
17 20 1 0 0 0 0
17 42 1 0 0 0 0
18 21 1 0 0 0 0
18 43 1 0 0 0 0
19 22 2 0 0 0 0
19 23 1 0 0 0 0
20 21 2 0 0 0 0
20 44 1 0 0 0 0
21 45 1 0 0 0 0
22 24 1 0 0 0 0
22 46 1 0 0 0 0
23 25 2 0 0 0 0
23 47 1 0 0 0 0
24 26 2 0 0 0 0
25 26 1 0 0 0 0
25 48 1 0 0 0 0
27 49 1 0 0 0 0
27 50 1 0 0 0 0
27 51 1 0 0 0 0
28 52 1 0 0 0 0
28 53 1 0 0 0 0
28 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[1-(benzotriazol-1-yl)-2,2-dimethylpropyl]-2-(3,4-dimethoxyphenyl)acetamide
4.2 InChl
InChI=1S/C21H26N4O3/c1-21(2,3)20(25-16-9-7-6-8-15(16)23-24-25)22-19(26)13-14-10-11-17(27-4)18(12-14)28-5/h6-12,20H,13H2,1-5H3,(H,22,26)
4.3 InChlKey
BJNHQGKLOLJVOT-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)C(NC(=O)CC1=CC(=C(C=C1)OC)OC)N2C3=CC=CC=C3N=N2
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
