3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 49 0 1 0 0 0 0 0999 V2000
0.7127 0.6032 2.7537 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4215 0.6447 -0.1713 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2113 1.4211 -0.0748 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7066 -0.9139 0.5693 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6273 -1.3840 1.8941 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6325 0.0939 0.3301 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8636 0.0951 0.1826 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6315 1.0934 -0.3748 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2948 2.5958 -0.1094 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2442 -1.1121 -0.3420 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0036 2.3326 -0.8836 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9682 -0.1472 1.8238 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9899 0.6799 -0.3350 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7929 -1.9486 0.6317 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0088 -0.5836 0.2631 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6083 1.5723 -0.1919 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3009 -1.4582 -1.6803 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4119 -3.1419 0.3207 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2101 1.2524 -0.7469 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1318 2.9785 -0.3557 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1914 -1.3030 0.4686 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9236 -2.6629 -2.0198 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4733 -3.4970 -1.0283 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4000 0.5437 -0.5466 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3885 -0.7142 0.0521 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6387 2.9601 -0.4295 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7735 3.4730 -0.5464 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0731 2.8421 0.9370 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7818 2.2114 -1.9507 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6783 3.1884 -0.7747 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4186 -1.7777 1.0082 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9654 -1.8130 2.7474 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8760 -0.8201 -2.4471 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8379 -3.7818 1.0847 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2350 2.2322 -1.2153 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7428 3.4047 -1.2858 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8121 3.5904 0.4938 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1840 -2.2826 0.9346 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9839 -2.9617 -3.0632 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9523 -4.4284 -1.3188 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3435 0.9811 -0.8625 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3246 -1.2474 0.1979 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0818 2.5414 0.4808 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0224 3.9789 -0.5471 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9948 2.3713 -1.2821 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 2 0 0 0 0
2 16 2 0 0 0 0
3 6 1 0 0 0 0
3 9 1 0 0 0 0
3 16 1 0 0 0 0
4 7 1 0 0 0 0
4 15 1 0 0 0 0
4 31 1 0 0 0 0
5 12 1 0 0 0 0
5 14 1 0 0 0 0
5 32 1 0 0 0 0
6 7 1 0 0 0 0
6 10 1 0 0 0 0
6 12 1 0 0 0 0
7 8 2 0 0 0 0
8 11 1 0 0 0 0
8 13 1 0 0 0 0
9 11 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 14 1 0 0 0 0
10 17 2 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
13 15 1 0 0 0 0
13 19 2 0 0 0 0
14 18 2 0 0 0 0
15 21 2 0 0 0 0
16 20 1 0 0 0 0
17 22 1 0 0 0 0
17 33 1 0 0 0 0
18 23 1 0 0 0 0
18 34 1 0 0 0 0
19 24 1 0 0 0 0
19 35 1 0 0 0 0
20 26 1 0 0 0 0
20 36 1 0 0 0 0
20 37 1 0 0 0 0
21 25 1 0 0 0 0
21 38 1 0 0 0 0
22 23 2 0 0 0 0
22 39 1 0 0 0 0
23 40 1 0 0 0 0
24 25 2 0 0 0 0
24 41 1 0 0 0 0
25 42 1 0 0 0 0
26 43 1 0 0 0 0
26 44 1 0 0 0 0
26 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2'-propanoylspiro[1H-indole-3,1'-4,9-dihydro-3H-pyrido[3,4-b]indole]-2-one
4.2 InChl
InChI=1S/C21H19N3O2/c1-2-18(25)24-12-11-14-13-7-3-5-9-16(13)22-19(14)21(24)15-8-4-6-10-17(15)23-20(21)26/h3-10,22H,2,11-12H2,1H3,(H,23,26)
4.3 InChlKey
RTOXGESUFVUCDK-UHFFFAOYSA-N
4.4 Canonical SMILES
CCC(=O)N1CCC2=C(C13C4=CC=CC=C4NC3=O)NC5=CC=CC=C25
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
