3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 56 0 0 0 0 0 0 0999 V2000
-3.8431 0.7502 0.7654 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4518 1.1557 1.5551 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9314 -1.0348 0.3955 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7985 1.5053 -0.0360 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5415 1.2190 -0.5397 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0540 2.9291 0.0866 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2673 3.3020 -0.7730 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8211 3.7023 -0.3930 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3405 3.2679 1.5540 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7198 0.5315 0.3157 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3346 -0.8798 0.1268 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5216 1.0617 0.3324 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7035 -1.5529 1.1592 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6119 -1.5015 -1.0788 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8275 0.7445 -0.2998 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3390 -2.8874 0.9807 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2475 -2.8360 -1.2574 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7630 -0.0107 0.3787 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6110 -3.5290 -0.2277 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0606 1.2294 -1.5722 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9811 -0.2929 -0.2393 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6583 -3.6280 2.0818 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5376 -3.5219 -2.5496 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4945 -0.5288 1.7561 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2789 0.9472 -2.1902 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2392 0.1861 -1.5237 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8797 -0.3281 1.1924 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1983 2.8488 -0.4198 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1242 2.9868 -1.8133 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4252 4.3869 -0.7747 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5540 3.4880 -1.4349 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0570 3.5735 0.2478 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0342 4.7796 -0.3638 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5269 2.9346 2.2077 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2638 2.8134 1.9256 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4461 4.3509 1.6875 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4981 1.0641 -1.5415 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4974 -1.0487 2.0999 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1059 -0.9562 -1.8788 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3256 -4.5692 -0.3660 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3534 1.8501 -2.1123 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3797 -4.2547 2.6154 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1405 -4.2643 1.6859 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1965 -2.9432 2.8012 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7225 -4.5906 -2.3967 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4329 -3.1073 -3.0254 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6915 -3.4062 -3.2342 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5141 -1.0126 1.8174 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2057 -1.3065 2.0542 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5725 0.2746 2.4955 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4831 1.3258 -3.1876 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1863 -0.0290 -2.0110 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3791 0.2600 1.9680 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4922 0.3260 0.5639 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5330 -1.0594 1.6761 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 2 0 0 0 0
2 12 2 0 0 0 0
3 21 1 0 0 0 0
3 27 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 10 1 0 0 0 0
5 12 1 0 0 0 0
5 37 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
7 28 1 0 0 0 0
7 29 1 0 0 0 0
7 30 1 0 0 0 0
8 31 1 0 0 0 0
8 32 1 0 0 0 0
8 33 1 0 0 0 0
9 34 1 0 0 0 0
9 35 1 0 0 0 0
9 36 1 0 0 0 0
10 11 1 0 0 0 0
11 13 2 0 0 0 0
11 14 1 0 0 0 0
12 15 1 0 0 0 0
13 16 1 0 0 0 0
13 38 1 0 0 0 0
14 17 2 0 0 0 0
14 39 1 0 0 0 0
15 18 2 0 0 0 0
15 20 1 0 0 0 0
16 19 2 0 0 0 0
16 22 1 0 0 0 0
17 19 1 0 0 0 0
17 23 1 0 0 0 0
18 21 1 0 0 0 0
18 24 1 0 0 0 0
19 40 1 0 0 0 0
20 25 2 0 0 0 0
20 41 1 0 0 0 0
21 26 2 0 0 0 0
22 42 1 0 0 0 0
22 43 1 0 0 0 0
22 44 1 0 0 0 0
23 45 1 0 0 0 0
23 46 1 0 0 0 0
23 47 1 0 0 0 0
24 48 1 0 0 0 0
24 49 1 0 0 0 0
24 50 1 0 0 0 0
25 26 1 0 0 0 0
25 51 1 0 0 0 0
26 52 1 0 0 0 0
27 53 1 0 0 0 0
27 54 1 0 0 0 0
27 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-3-methoxy-2-methylbenzohydrazide
4.2 InChl
InChI=1S/C22H28N2O3/c1-14-11-15(2)13-17(12-14)21(26)24(22(4,5)6)23-20(25)18-9-8-10-19(27-7)16(18)3/h8-13H,1-7H3,(H,23,25)
4.3 InChlKey
QCAWEPFNJXQPAN-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=CC(=C1)C(=O)N(C(C)(C)C)NC(=O)C2=C(C(=CC=C2)OC)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
