3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 55 0 1 0 0 0 0 0999 V2000
-1.8122 -3.2475 -3.6306 Br 0 0 0 0 0 0 0 0 0 0 0 0
-0.4045 0.7930 2.7890 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1847 0.6783 -0.0432 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9780 1.4702 -0.0487 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3284 -1.2512 2.0481 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9711 -0.8126 0.6401 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3805 0.1656 0.4012 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1121 0.1700 0.2215 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9966 -1.0702 -0.2085 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8597 1.1441 -0.4018 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0703 2.6464 -0.1663 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2104 2.3513 -0.9583 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6809 -0.0104 1.9096 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5197 -1.8766 0.8061 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2220 0.7427 -0.3707 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3788 1.6083 -0.1321 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2637 -0.4891 0.2895 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0711 -1.4570 -1.5363 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9160 3.0023 -0.3468 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1310 -3.0864 0.5289 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7799 -1.8185 3.2962 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4285 1.3022 -0.8370 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4562 -1.1889 0.5053 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6858 -2.6755 -1.8321 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2102 -3.4833 -0.8082 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9874 3.2705 -1.8395 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2751 3.1231 0.3182 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6281 0.6127 -0.6273 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6394 -0.6137 0.0337 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1720 2.9536 0.8589 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5423 3.4965 -0.6558 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8816 3.2155 -0.9110 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9636 2.1732 -2.0118 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6992 -1.6551 1.1280 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6592 -0.8249 -2.3166 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2931 3.7480 0.1527 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5420 -3.7156 1.3103 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2992 -2.7893 3.4485 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8667 -1.9387 3.2670 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5181 -1.1577 4.1272 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4356 2.2574 -1.3542 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4666 -2.1439 1.0198 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6879 -4.4315 -1.0448 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6820 2.5807 -2.3332 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0161 3.1492 -2.3294 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3362 4.2905 -2.0326 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0201 2.4657 -0.1447 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6513 4.1492 0.2422 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2194 2.8651 1.3819 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5611 1.0402 -0.9850 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5826 -1.1324 0.1856 H 0 0 0 0 0 0 0 0 0 0 0 0
1 24 1 0 0 0 0
2 13 2 0 0 0 0
3 16 2 0 0 0 0
4 7 1 0 0 0 0
4 11 1 0 0 0 0
4 16 1 0 0 0 0
5 13 1 0 0 0 0
5 14 1 0 0 0 0
5 21 1 0 0 0 0
6 8 1 0 0 0 0
6 17 1 0 0 0 0
6 34 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 13 1 0 0 0 0
8 10 2 0 0 0 0
9 14 2 0 0 0 0
9 18 1 0 0 0 0
10 12 1 0 0 0 0
10 15 1 0 0 0 0
11 12 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
14 20 1 0 0 0 0
15 17 1 0 0 0 0
15 22 2 0 0 0 0
16 19 1 0 0 0 0
17 23 2 0 0 0 0
18 24 2 0 0 0 0
18 35 1 0 0 0 0
19 26 1 0 0 0 0
19 27 1 0 0 0 0
19 36 1 0 0 0 0
20 25 2 0 0 0 0
20 37 1 0 0 0 0
21 38 1 0 0 0 0
21 39 1 0 0 0 0
21 40 1 0 0 0 0
22 28 1 0 0 0 0
22 41 1 0 0 0 0
23 29 1 0 0 0 0
23 42 1 0 0 0 0
24 25 1 0 0 0 0
25 43 1 0 0 0 0
26 44 1 0 0 0 0
26 45 1 0 0 0 0
26 46 1 0 0 0 0
27 47 1 0 0 0 0
27 48 1 0 0 0 0
27 49 1 0 0 0 0
28 29 2 0 0 0 0
28 50 1 0 0 0 0
29 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5'-bromo-1'-methyl-2-(2-methylpropanoyl)spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,3'-indole]-2'-one
4.2 InChl
InChI=1S/C23H22BrN3O2/c1-13(2)21(28)27-11-10-16-15-6-4-5-7-18(15)25-20(16)23(27)17-12-14(24)8-9-19(17)26(3)22(23)29/h4-9,12-13,25H,10-11H2,1-3H3
4.3 InChlKey
LTRFGEZIQLMQOQ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)C(=O)N1CCC2=C(C13C4=C(C=CC(=C4)Br)N(C3=O)C)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
