3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 41 0 0 0 0 0 0 0999 V2000
-0.9537 0.3000 -0.1290 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1243 -1.0229 -0.1788 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0610 2.6855 0.3864 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2067 1.7257 -0.3099 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0558 2.4554 0.1884 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0678 1.3648 0.0958 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4434 0.1366 -0.0793 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8151 -0.7275 -0.6534 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4407 1.4338 0.1909 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1736 0.2451 0.0900 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4701 -0.9715 -0.0972 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2612 -0.5781 -0.2642 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5756 0.2468 0.1724 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2116 -2.1446 -0.1960 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7216 -1.1783 0.8998 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1151 0.1582 -1.0740 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2889 -0.9440 0.0700 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6063 -2.1400 -0.1146 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0618 -1.0397 1.2609 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4553 0.2968 -0.7130 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9286 -0.3021 0.4546 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3629 1.9430 -1.3747 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0916 2.0630 0.2401 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0613 2.7751 1.2292 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2879 3.3159 -0.4451 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4751 -1.7166 -0.3166 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7329 -0.7543 -1.7484 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1548 1.1536 0.3150 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4913 3.5181 0.4621 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0617 2.7834 0.4644 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7023 -3.0959 -0.3401 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0543 -1.7526 1.5363 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7572 0.6288 -1.9854 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3728 -0.9387 0.1337 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1562 -3.0732 -0.1954 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4302 -1.5053 2.1703 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1303 0.8712 -1.3406 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9720 -0.1939 0.7359 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 7 1 0 0 0 0
1 8 1 0 0 0 0
2 7 2 0 0 0 0
2 11 1 0 0 0 0
3 9 1 0 0 0 0
3 29 1 0 0 0 0
3 30 1 0 0 0 0
4 5 1 0 0 0 0
4 22 1 0 0 0 0
4 23 1 0 0 0 0
5 6 1 0 0 0 0
5 24 1 0 0 0 0
5 25 1 0 0 0 0
6 7 1 0 0 0 0
6 9 2 0 0 0 0
8 12 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
10 13 2 0 0 0 0
11 14 2 0 0 0 0
12 15 2 0 0 0 0
12 16 1 0 0 0 0
13 17 1 0 0 0 0
13 28 1 0 0 0 0
14 18 1 0 0 0 0
14 31 1 0 0 0 0
15 19 1 0 0 0 0
15 32 1 0 0 0 0
16 20 2 0 0 0 0
16 33 1 0 0 0 0
17 18 2 0 0 0 0
17 34 1 0 0 0 0
18 35 1 0 0 0 0
19 21 2 0 0 0 0
19 36 1 0 0 0 0
20 21 1 0 0 0 0
20 37 1 0 0 0 0
21 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-benzyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-amine
4.2 InChl
InChI=1S/C18H17N3/c19-17-14-8-4-5-9-16(14)20-18-15(17)10-11-21(18)12-13-6-2-1-3-7-13/h1-9H,10-12H2,(H2,19,20)
4.3 InChlKey
ZCZQCKJQIGWLFR-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CN(C2=NC3=CC=CC=C3C(=C21)N)CC4=CC=CC=C4
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
