3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 49 0 1 0 0 0 0 0999 V2000
-4.5223 4.0670 0.1441 Br 0 0 0 0 0 0 0 0 0 0 0 0
0.9416 -1.6762 -1.3811 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2112 4.1842 0.1537 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9667 -1.4501 0.5036 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1488 -1.8645 -0.3952 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5457 -2.1413 0.2407 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2303 -2.1917 0.8338 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2749 -3.6432 0.8304 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5018 -3.6613 -0.0965 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9702 -2.2337 -0.0098 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1120 -0.0293 0.7163 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2554 -1.9650 -0.2294 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4840 0.4317 0.2711 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4261 -0.4838 -0.2546 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8212 1.7874 0.3857 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7171 -2.0021 -0.5940 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6833 -0.0142 -0.6532 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6629 -0.9106 -0.0991 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0784 2.2368 -0.0155 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0074 1.3380 -0.5343 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0097 0.4480 -0.0319 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0482 1.2964 -1.1385 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3668 0.8553 1.1370 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4442 2.5521 -1.0760 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7627 2.1109 1.1996 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8014 2.9593 0.0931 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6150 -1.9106 1.8204 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5959 -3.9146 1.8443 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4805 -4.3704 0.5160 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2697 -4.3615 0.2404 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2216 -3.8823 -1.1309 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3485 0.5123 0.1467 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9845 0.1966 1.7810 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6894 -2.4271 1.2048 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0922 2.4859 0.7911 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4138 -1.8032 -1.6279 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2333 -2.9679 -0.5804 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4205 -0.7025 -1.0599 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0439 -1.1733 0.8966 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5434 -0.8645 -0.7521 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9916 1.6734 -0.8517 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5441 0.9891 -2.0554 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3299 0.2049 2.0069 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4768 3.2083 -1.9415 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2642 2.4158 2.1158 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8134 4.2990 1.0339 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
2 12 2 0 0 0 0
3 26 1 0 0 0 0
3 46 1 0 0 0 0
4 7 1 0 0 0 0
4 10 1 0 0 0 0
4 11 1 0 0 0 0
5 10 2 0 0 0 0
5 14 1 0 0 0 0
6 12 1 0 0 0 0
6 16 1 0 0 0 0
6 34 1 0 0 0 0
7 8 1 0 0 0 0
7 12 1 0 0 0 0
7 27 1 0 0 0 0
8 9 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 10 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
11 13 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
13 14 2 0 0 0 0
13 15 1 0 0 0 0
14 17 1 0 0 0 0
15 19 2 0 0 0 0
15 35 1 0 0 0 0
16 18 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
17 20 2 0 0 0 0
17 38 1 0 0 0 0
18 21 1 0 0 0 0
18 39 1 0 0 0 0
18 40 1 0 0 0 0
19 20 1 0 0 0 0
20 41 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
22 24 1 0 0 0 0
22 42 1 0 0 0 0
23 25 2 0 0 0 0
23 43 1 0 0 0 0
24 26 2 0 0 0 0
24 44 1 0 0 0 0
25 26 1 0 0 0 0
25 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S)-7-bromo-N-[2-(4-hydroxyphenyl)ethyl]-1,2,3,9-tetrahydropyrrolo[2,1-b]quinazoline-1-carboxamide
4.2 InChl
InChI=1S/C20H20BrN3O2/c21-15-3-6-17-14(11-15)12-24-18(7-8-19(24)23-17)20(26)22-10-9-13-1-4-16(25)5-2-13/h1-6,11,18,25H,7-10,12H2,(H,22,26)/t18-/m0/s1
4.3 InChlKey
NCHFPVRYYJGAJY-SFHVURJKSA-N
4.4 Canonical SMILES
C1CC2=NC3=C(CN2C1C(=O)NCCC4=CC=C(C=C4)O)C=C(C=C3)Br
4.5 lsomeric SMILES
C1CC2=NC3=C(CN2[C@@H]1C(=O)NCCC4=CC=C(C=C4)O)C=C(C=C3)Br
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
