3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 56 0 0 0 0 0 0 0999 V2000
-6.7573 -0.7965 -1.1194 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-3.5864 -2.5731 -0.0217 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6034 0.8119 -1.3775 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6048 -0.6225 0.7497 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8056 0.0459 0.7986 N 0 0 0 0 0 0 0 0 0 0 0 0
6.4413 0.3582 -1.5935 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2323 -3.8451 0.2960 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2637 -2.5995 0.3139 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1426 -2.4608 0.1492 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5215 1.4535 -0.1871 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5308 2.7663 0.2841 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1054 -1.8381 0.1582 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0740 -4.6066 0.4515 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1740 -3.9837 0.4604 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9568 1.5727 0.4305 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7591 1.3144 -0.7005 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5655 -1.9509 0.3235 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2249 0.7396 -0.3203 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7200 0.8263 -0.5277 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7386 3.4520 0.4148 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8014 0.8003 0.6101 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5526 -4.5469 0.2917 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4714 -0.1858 -0.3086 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2647 3.4665 0.6583 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3186 2.5788 1.3426 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9277 1.5121 -0.3974 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9369 2.8249 0.0740 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9070 2.0818 -0.8781 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3159 -1.6586 -0.0122 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3176 -0.3649 -1.3839 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4719 3.3312 1.1401 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2670 3.0820 0.0284 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3014 -0.9852 -0.1476 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1516 -0.7613 0.0139 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1251 -5.6860 0.5681 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0642 -4.5944 0.5873 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7647 4.4750 0.7808 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1606 0.9744 1.4731 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4394 -5.6295 0.4164 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1801 -4.1904 1.1154 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0719 -4.3835 -0.6586 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7827 2.9638 1.5031 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5735 3.4954 -0.1905 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4472 4.5043 0.9586 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7033 2.7820 2.2163 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8033 -0.1052 1.0939 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3233 0.0023 1.6700 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8704 1.0383 -0.6591 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8773 3.3587 0.1755 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5467 1.9063 -1.7411 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1221 -1.1180 -2.1420 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7483 4.1077 1.8468 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1688 3.6641 -0.1373 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 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 17 1 0 0 0 0
4 46 1 0 0 0 0
5 18 1 0 0 0 0
5 47 1 0 0 0 0
6 16 1 0 0 0 0
6 30 2 0 0 0 0
7 9 2 0 0 0 0
7 13 1 0 0 0 0
7 22 1 0 0 0 0
8 12 2 0 0 0 0
8 14 1 0 0 0 0
8 17 1 0 0 0 0
9 12 1 0 0 0 0
9 29 1 0 0 0 0
10 11 2 0 0 0 0
10 18 1 0 0 0 0
10 19 1 0 0 0 0
11 20 1 0 0 0 0
11 24 1 0 0 0 0
12 34 1 0 0 0 0
13 14 2 0 0 0 0
13 35 1 0 0 0 0
14 36 1 0 0 0 0
15 16 1 0 0 0 0
15 21 1 0 0 0 0
15 25 2 0 0 0 0
16 28 2 0 0 0 0
19 26 2 0 0 0 0
20 27 2 0 0 0 0
20 37 1 0 0 0 0
21 23 2 0 0 0 0
21 38 1 0 0 0 0
22 39 1 0 0 0 0
22 40 1 0 0 0 0
22 41 1 0 0 0 0
23 30 1 0 0 0 0
23 33 1 0 0 0 0
24 42 1 0 0 0 0
24 43 1 0 0 0 0
24 44 1 0 0 0 0
25 31 1 0 0 0 0
25 45 1 0 0 0 0
26 27 1 0 0 0 0
26 48 1 0 0 0 0
27 49 1 0 0 0 0
28 32 1 0 0 0 0
28 50 1 0 0 0 0
29 33 3 0 0 0 0
30 51 1 0 0 0 0
31 32 2 0 0 0 0
31 52 1 0 0 0 0
32 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-chloro-6-methyl-N'-[4-methyl-3-(2-quinolin-3-ylethynyl)benzoyl]benzohydrazide
4.2 InChl
InChI=1S/C27H20ClN3O2/c1-17-10-12-22(26(32)30-31-27(33)25-18(2)6-5-8-23(25)28)15-20(17)13-11-19-14-21-7-3-4-9-24(21)29-16-19/h3-10,12,14-16H,1-2H3,(H,30,32)(H,31,33)
4.3 InChlKey
ZQOBVMHBVWNVBG-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C(=CC=C1)Cl)C(=O)NNC(=O)C2=CC(=C(C=C2)C)C#CC3=CC4=CC=CC=C4N=C3
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
