3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 62 0 0 0 0 0 0 0999 V2000
-4.2325 0.9070 1.1190 S 0 0 0 0 0 0 0 0 0 0 0 0
2.3088 3.7859 -1.1469 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6076 0.5310 0.8487 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8945 1.5465 2.3760 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6150 -0.4785 0.0591 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8251 1.7505 -0.1198 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6382 1.8437 -0.1989 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.3995 -1.1961 -0.9999 N 0 0 0 0 0 0 0 0 0 0 0 0
6.7345 -1.6898 0.0384 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0377 -2.1806 1.4236 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4177 -3.0116 0.2334 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3168 -1.6634 -0.4329 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1610 -0.6937 0.0379 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9713 0.7020 -0.7415 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4146 0.5276 0.5791 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2703 1.9486 -0.2043 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9633 2.7294 -0.6201 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5163 2.5010 -0.5111 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1762 2.9386 0.6180 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1652 1.8464 -1.5370 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5501 2.7213 0.7211 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5391 1.6291 -1.4339 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2315 2.0666 -0.3049 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2614 -0.5669 0.9850 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4613 -1.4539 -0.0692 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6575 -2.6119 -0.1234 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2972 -0.8028 1.9680 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6873 -2.8492 0.8649 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5089 -1.9451 1.9082 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8583 -3.5053 -1.1842 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8243 -3.2424 -2.1448 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5616 -2.0839 -2.0076 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3439 -0.8939 -0.3710 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2226 -2.5329 2.0437 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8326 -1.6868 1.9692 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4691 -3.0783 -0.0189 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8580 -3.9213 0.0543 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8144 -2.5678 -0.0634 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2843 -1.7286 -1.5282 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8971 -1.5562 0.6619 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8194 -0.9078 -0.9838 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6939 0.5544 -1.7940 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0499 0.8888 -0.7087 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6451 0.6755 1.6414 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3383 0.3582 0.5023 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5053 2.8087 -0.8398 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6242 2.1832 0.8073 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3445 3.4545 1.4205 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3652 1.5000 -2.4202 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0687 3.0969 1.5976 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0592 1.1156 -2.2385 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1242 1.7145 -1.0961 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1346 -0.1120 2.7897 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0643 -3.7401 0.8271 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7568 -2.1312 2.6687 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2625 -4.4113 -1.2678 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9927 -3.9221 -2.9717 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3307 -1.8254 -2.7281 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 2 0 0 0 0
1 4 2 0 0 0 0
1 7 1 0 0 0 0
1 24 1 0 0 0 0
2 17 2 0 0 0 0
5 12 1 0 0 0 0
5 13 1 0 0 0 0
5 14 1 0 0 0 0
6 15 1 0 0 0 0
6 16 1 0 0 0 0
6 17 1 0 0 0 0
7 23 1 0 0 0 0
7 52 1 0 0 0 0
8 25 1 0 0 0 0
8 32 2 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
9 33 1 0 0 0 0
10 11 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 36 1 0 0 0 0
11 37 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
13 15 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 16 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
15 44 1 0 0 0 0
15 45 1 0 0 0 0
16 46 1 0 0 0 0
16 47 1 0 0 0 0
17 18 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
19 21 1 0 0 0 0
19 48 1 0 0 0 0
20 22 2 0 0 0 0
20 49 1 0 0 0 0
21 23 2 0 0 0 0
21 50 1 0 0 0 0
22 23 1 0 0 0 0
22 51 1 0 0 0 0
24 25 1 0 0 0 0
24 27 2 0 0 0 0
25 26 2 0 0 0 0
26 28 1 0 0 0 0
26 30 1 0 0 0 0
27 29 1 0 0 0 0
27 53 1 0 0 0 0
28 29 2 0 0 0 0
28 54 1 0 0 0 0
29 55 1 0 0 0 0
30 31 2 0 0 0 0
30 56 1 0 0 0 0
31 32 1 0 0 0 0
31 57 1 0 0 0 0
32 58 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[4-[4-(cyclopropylmethyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
4.2 InChl
InChI=1S/C24H26N4O3S/c29-24(28-15-13-27(14-16-28)17-18-6-7-18)20-8-10-21(11-9-20)26-32(30,31)22-5-1-3-19-4-2-12-25-23(19)22/h1-5,8-12,18,26H,6-7,13-17H2
4.3 InChlKey
XAYGBKHKBBXDAK-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CC1CN2CCN(CC2)C(=O)C3=CC=C(C=C3)NS(=O)(=O)C4=CC=CC5=C4N=CC=C5
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
