3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
68 72 0 0 0 0 0 0 0999 V2000
-3.7134 3.5186 -0.5923 S 0 0 0 0 0 0 0 0 0 0 0 0
3.5819 -0.4975 2.6343 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4369 4.5650 0.1158 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5785 3.8686 -1.4356 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6528 1.2864 -1.6868 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8554 0.5649 0.5913 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0062 -3.4368 -0.5566 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0846 -4.3786 -1.3178 N 0 0 0 0 0 0 0 0 0 0 0 0
5.1793 1.0859 0.8486 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3993 2.4161 0.1246 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2577 0.0801 0.4388 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5674 2.2296 -1.3867 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3974 -0.0282 -1.0829 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8354 1.1591 -3.1325 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1611 -0.1933 1.5212 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8227 -0.6765 1.0944 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7113 -1.5092 0.3283 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4188 -2.2938 0.0822 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7083 -1.8992 0.4573 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5438 -0.2701 0.9810 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7402 0.1365 1.3614 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8392 -2.2183 -0.1850 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3637 -3.4076 -0.7258 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6859 0.5698 1.2538 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9023 -2.7554 0.1834 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2242 -1.9885 -0.2553 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0972 1.5204 0.3169 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0185 -2.9616 -0.8585 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3844 0.4334 2.4554 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2017 2.3305 0.5802 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4088 -4.1039 -1.3574 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4888 1.2436 2.7187 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8974 2.1922 1.7812 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8757 2.6510 -1.6217 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4918 -2.7780 -0.9644 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4281 3.5448 -2.7095 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2595 1.2607 1.9285 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3011 2.8971 0.5257 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5626 3.0987 0.3168 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0405 -0.9109 0.8552 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2203 0.3969 0.8614 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6224 1.8975 -1.8351 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8008 3.2089 -1.8225 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2350 -0.7029 -1.2987 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4954 -0.4871 -1.5086 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4397 0.7174 -0.3231 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9423 0.7634 -3.6296 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0757 2.1312 -3.5772 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6777 0.4953 -3.3569 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8820 1.0904 1.8657 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5903 -4.1929 -0.8611 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5911 -2.2416 -0.4952 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4277 -2.9893 1.1154 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6395 -3.7090 -0.2830 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6760 -1.0874 0.1436 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5558 1.6195 -0.6214 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0806 -0.3020 3.1968 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0028 -4.8817 -1.8317 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7646 2.8071 2.0046 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0319 1.1343 3.6529 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6841 2.2896 -0.9792 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3568 1.7934 -2.0607 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9869 -3.1895 -0.0792 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7520 -1.7175 -1.0505 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8898 -3.2788 -1.8535 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9443 4.4121 -2.2855 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1421 2.9933 -3.3287 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6304 3.9168 -3.3604 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 30 1 0 0 0 0
1 34 1 0 0 0 0
2 15 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 9 1 0 0 0 0
6 15 1 0 0 0 0
6 46 1 0 0 0 0
7 18 1 0 0 0 0
7 23 1 0 0 0 0
7 51 1 0 0 0 0
8 23 1 0 0 0 0
8 31 2 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 37 1 0 0 0 0
10 12 1 0 0 0 0
10 38 1 0 0 0 0
10 39 1 0 0 0 0
11 13 1 0 0 0 0
11 40 1 0 0 0 0
11 41 1 0 0 0 0
12 42 1 0 0 0 0
12 43 1 0 0 0 0
13 44 1 0 0 0 0
13 45 1 0 0 0 0
14 47 1 0 0 0 0
14 48 1 0 0 0 0
14 49 1 0 0 0 0
15 16 1 0 0 0 0
16 19 2 0 0 0 0
16 21 1 0 0 0 0
17 18 2 0 0 0 0
17 20 1 0 0 0 0
17 22 1 0 0 0 0
18 19 1 0 0 0 0
19 25 1 0 0 0 0
20 21 2 0 0 0 0
20 24 1 0 0 0 0
21 50 1 0 0 0 0
22 23 2 0 0 0 0
22 26 1 0 0 0 0
24 27 2 0 0 0 0
24 29 1 0 0 0 0
25 52 1 0 0 0 0
25 53 1 0 0 0 0
25 54 1 0 0 0 0
26 28 2 0 0 0 0
26 55 1 0 0 0 0
27 30 1 0 0 0 0
27 56 1 0 0 0 0
28 31 1 0 0 0 0
28 35 1 0 0 0 0
29 32 2 0 0 0 0
29 57 1 0 0 0 0
30 33 2 0 0 0 0
31 58 1 0 0 0 0
32 33 1 0 0 0 0
32 60 1 0 0 0 0
33 59 1 0 0 0 0
34 36 1 0 0 0 0
34 61 1 0 0 0 0
34 62 1 0 0 0 0
35 63 1 0 0 0 0
35 64 1 0 0 0 0
35 65 1 0 0 0 0
36 66 1 0 0 0 0
36 67 1 0 0 0 0
36 68 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-(3-ethylsulfonylphenyl)-3,8-dimethyl-N-(1-methylpiperidin-4-yl)-9H-pyrido[2,3-b]indole-7-carboxamide
4.2 InChl
InChI=1S/C28H32N4O3S/c1-5-36(34,35)21-8-6-7-19(14-21)23-15-22(28(33)30-20-9-11-32(4)12-10-20)18(3)26-25(23)24-13-17(2)16-29-27(24)31-26/h6-8,13-16,20H,5,9-12H2,1-4H3,(H,29,31)(H,30,33)
4.3 InChlKey
WKDACQVEJIVHMZ-UHFFFAOYSA-N
4.4 Canonical SMILES
CCS(=O)(=O)C1=CC=CC(=C1)C2=CC(=C(C3=C2C4=C(N3)N=CC(=C4)C)C)C(=O)NC5CCN(CC5)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
