3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 55 0 0 0 0 0 0 0999 V2000
1.1811 -2.0755 -0.3416 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1716 2.0784 -0.3421 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6825 0.1187 0.2062 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6726 -0.1154 0.2069 N 0 0 0 0 0 0 0 0 0 0 0 0
7.1337 0.3163 0.0577 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1546 -0.3216 0.0585 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6782 -0.0072 0.0213 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6540 0.0123 0.0208 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9260 -0.5221 -0.9927 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7458 0.0127 1.4605 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4974 1.8087 -0.2407 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9019 0.5263 -0.9936 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7219 -0.0075 1.4598 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4728 -1.8041 -0.2407 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2471 -1.3094 0.2744 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2684 1.3046 0.2747 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7481 0.9921 -0.2650 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7688 -0.9969 -0.2638 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8859 -1.6124 0.2414 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9072 1.6080 0.2417 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3869 0.6891 -0.2979 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4076 -0.6937 -0.2967 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9868 -0.6062 -0.0439 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9769 0.6088 -0.0440 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5366 -0.9288 -0.0811 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5577 0.9249 -0.0802 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8526 -1.5976 -0.7976 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9915 -0.2646 -0.9868 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5419 -0.3425 -2.0039 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6679 -1.0487 1.7201 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8090 0.2771 1.4972 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2299 0.5830 2.2420 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5816 1.9677 -0.1947 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0430 2.4870 0.4909 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1724 2.1086 -1.2439 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9689 0.2752 -1.0166 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8329 1.6006 -0.7906 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4979 0.3543 -1.9984 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6497 1.0561 1.7116 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7823 -0.2782 1.5257 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1871 -0.5670 2.2366 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5542 -1.9854 -0.1998 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1448 -2.1001 -1.2441 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0154 -2.4784 0.4929 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9494 -2.1065 0.5011 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9736 2.0972 0.5001 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0289 2.0180 -0.4760 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0479 -2.0215 -0.4732 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5659 -2.6298 0.4454 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5917 2.6280 0.4456 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6967 1.4860 -0.5551 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7175 -1.4935 -0.5500 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9751 1.0456 0.4960 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9619 -1.0453 0.4912 H 0 0 0 0 0 0 0 0 0 0 0 0
1 25 2 0 0 0 0
2 26 2 0 0 0 0
3 4 1 0 0 0 0
3 25 1 0 0 0 0
3 53 1 0 0 0 0
4 26 1 0 0 0 0
4 54 1 0 0 0 0
5 7 1 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
5 11 1 0 0 0 0
6 8 1 0 0 0 0
6 12 1 0 0 0 0
6 13 1 0 0 0 0
6 14 1 0 0 0 0
7 15 2 0 0 0 0
7 17 1 0 0 0 0
8 16 2 0 0 0 0
8 18 1 0 0 0 0
9 27 1 0 0 0 0
9 28 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 39 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
15 19 1 0 0 0 0
15 45 1 0 0 0 0
16 20 1 0 0 0 0
16 46 1 0 0 0 0
17 21 2 0 0 0 0
17 47 1 0 0 0 0
18 22 2 0 0 0 0
18 48 1 0 0 0 0
19 23 2 0 0 0 0
19 49 1 0 0 0 0
20 24 2 0 0 0 0
20 50 1 0 0 0 0
21 23 1 0 0 0 0
21 51 1 0 0 0 0
22 24 1 0 0 0 0
22 52 1 0 0 0 0
23 25 1 0 0 0 0
24 26 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-tert-butyl-N'-(4-tert-butylbenzoyl)benzohydrazide
4.2 InChl
InChI=1S/C22H28N2O2/c1-21(2,3)17-11-7-15(8-12-17)19(25)23-24-20(26)16-9-13-18(14-10-16)22(4,5)6/h7-14H,1-6H3,(H,23,25)(H,24,26)
4.3 InChlKey
WKUCGXLRLJNWQX-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)C1=CC=C(C=C1)C(=O)NNC(=O)C2=CC=C(C=C2)C(C)(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
