3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 61 0 1 0 0 0 0 0999 V2000
0.0904 -2.0336 1.5773 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.4846 0.9241 1.7698 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9604 -1.4156 2.5605 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3323 -2.1571 1.8261 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9744 1.1195 -0.4882 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3887 -1.2955 0.0522 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0482 1.2778 -0.2720 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4122 1.0593 -0.3537 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3282 1.1476 0.2991 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1098 1.9125 -1.4269 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0344 -0.0175 0.0369 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8928 -0.3775 -0.3801 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9808 2.3876 0.2769 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1011 1.0466 0.5979 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3810 0.1015 -0.2408 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3602 2.4068 -0.0171 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6091 3.3516 -1.4457 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2132 -1.0467 -0.5279 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2940 3.5855 0.5380 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2338 -1.2937 -1.1797 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9789 -0.7391 0.3963 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0081 3.6389 -0.0390 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9669 4.8036 0.5093 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3256 4.8300 0.2205 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6760 -2.6164 -1.2038 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4211 -2.0618 0.3723 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3621 -1.4891 -1.8424 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8668 -1.7113 0.5098 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7696 -3.0004 -0.4278 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7342 -3.6631 1.2701 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1646 -2.5959 -2.1192 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6694 -2.8181 0.2330 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8182 -3.2604 -1.0816 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6539 1.4839 0.6301 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9502 1.4771 -2.4218 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1931 1.9114 -1.2542 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5809 1.1817 -1.4235 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5567 3.4112 -1.7399 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1871 3.9390 -2.1665 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7213 3.8186 -0.4620 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3810 -1.3684 -0.6253 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7684 3.5999 0.7677 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3952 -1.0188 -1.8117 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4935 -0.0149 1.0208 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0723 3.6864 -0.2627 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4333 5.7272 0.7114 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8585 5.7760 0.1960 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1716 -3.3464 -1.8301 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2729 -2.3607 0.9761 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8593 -0.9821 -2.6625 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7639 -1.3782 1.5397 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1144 -4.0301 -0.4474 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7913 -3.5992 1.0191 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6071 -4.2516 2.1816 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1658 -4.1171 0.4561 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2804 -2.9405 -3.1427 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1783 -3.3356 1.0409 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4429 -4.1223 -1.2971 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 6 1 0 0 0 0
1 30 1 0 0 0 0
2 14 2 0 0 0 0
5 8 1 0 0 0 0
5 14 1 0 0 0 0
5 37 1 0 0 0 0
6 11 1 0 0 0 0
6 41 1 0 0 0 0
7 15 2 0 0 0 0
7 16 1 0 0 0 0
8 10 1 0 0 0 0
8 12 1 0 0 0 0
8 34 1 0 0 0 0
9 11 2 0 0 0 0
9 13 1 0 0 0 0
9 14 1 0 0 0 0
10 17 1 0 0 0 0
10 35 1 0 0 0 0
10 36 1 0 0 0 0
11 15 1 0 0 0 0
12 20 2 0 0 0 0
12 21 1 0 0 0 0
13 16 1 0 0 0 0
13 19 2 0 0 0 0
15 18 1 0 0 0 0
16 22 2 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
18 27 2 0 0 0 0
18 28 1 0 0 0 0
19 23 1 0 0 0 0
19 42 1 0 0 0 0
20 25 1 0 0 0 0
20 43 1 0 0 0 0
21 26 2 0 0 0 0
21 44 1 0 0 0 0
22 24 1 0 0 0 0
22 45 1 0 0 0 0
23 24 2 0 0 0 0
23 46 1 0 0 0 0
24 47 1 0 0 0 0
25 29 2 0 0 0 0
25 48 1 0 0 0 0
26 29 1 0 0 0 0
26 49 1 0 0 0 0
27 31 1 0 0 0 0
27 50 1 0 0 0 0
28 32 2 0 0 0 0
28 51 1 0 0 0 0
29 52 1 0 0 0 0
30 53 1 0 0 0 0
30 54 1 0 0 0 0
30 55 1 0 0 0 0
31 33 2 0 0 0 0
31 56 1 0 0 0 0
32 33 1 0 0 0 0
32 57 1 0 0 0 0
33 58 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-(methanesulfonamido)-2-phenyl-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide
4.2 InChl
InChI=1S/C26H25N3O3S/c1-3-21(18-12-6-4-7-13-18)28-26(30)23-20-16-10-11-17-22(20)27-24(19-14-8-5-9-15-19)25(23)29-33(2,31)32/h4-17,21,29H,3H2,1-2H3,(H,28,30)/t21-/m0/s1
4.3 InChlKey
QYTBBBAHNIWFOD-NRFANRHFSA-N
4.4 Canonical SMILES
CC[C@@H](C1=CC=CC=C1)NC(=O)C2=C(C(=NC3=CC=CC=C32)C4=CC=CC=C4)NS(=O)(=O)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
