3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
64 68 0 1 0 0 0 0 0999 V2000
-5.9397 -2.2685 0.5666 F 0 0 0 0 0 0 0 0 0 0 0 0
5.6790 -4.8318 0.5292 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1989 1.7990 0.5805 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5853 3.7685 0.6234 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6965 3.9148 0.1063 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7289 -1.6132 -0.9798 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6135 -0.6992 1.0257 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7008 0.7627 1.5214 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2005 -1.2637 1.1119 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5351 1.6054 1.1002 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0765 -0.4069 1.0447 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2744 1.0462 0.9109 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2472 -0.8789 -0.3497 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0221 -2.6532 1.2254 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2042 -0.9848 1.1021 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6262 2.9796 0.9538 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3896 -1.6655 -0.4964 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6823 -0.2551 -1.4620 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7431 -3.2000 1.2816 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3685 -2.3667 1.2207 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4191 3.1222 0.4536 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9674 -1.8281 -1.7555 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2599 -0.4178 -2.7213 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4025 -1.2043 -2.8680 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0452 3.6021 -0.1470 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0847 0.7203 -1.5023 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7211 2.0492 -0.9319 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3845 2.3591 -0.6808 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3495 -0.3250 -0.4095 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0423 4.5355 0.1358 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7185 2.9826 -0.6491 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3791 4.2257 -0.1152 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9860 -2.5891 0.0692 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4230 -3.9170 -0.5283 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0732 -6.1042 0.0341 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2178 -1.2725 1.7439 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6457 1.2203 1.2021 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7038 0.7614 2.6204 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8833 -3.3155 1.2695 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0974 -0.3659 1.0608 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5655 3.5018 1.1049 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7900 0.3560 -1.3893 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6140 -4.2744 1.3711 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3678 -2.7905 1.2641 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8569 -2.4406 -1.8695 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8190 0.0660 -3.5880 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8521 -1.3314 -3.8485 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4980 4.9094 0.1600 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9715 0.8246 -2.1417 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2838 0.3715 -2.1680 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6295 1.6281 -0.9519 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1515 0.0385 0.2457 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4512 -0.4391 0.2097 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7912 5.5075 0.5528 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7637 2.7527 -0.8382 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9877 -1.9505 -1.5933 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1556 4.9522 0.1056 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7720 -2.2320 0.7465 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0913 -2.7474 0.6846 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6347 -4.3195 -1.1763 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3349 -3.7847 -1.1234 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2778 -6.5413 -0.5773 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9950 -6.0203 -0.5496 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2591 -6.7627 0.8868 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
2 34 1 0 0 0 0
2 35 1 0 0 0 0
3 12 2 0 0 0 0
3 21 1 0 0 0 0
4 16 1 0 0 0 0
4 21 2 0 0 0 0
5 21 1 0 0 0 0
5 25 1 0 0 0 0
5 48 1 0 0 0 0
6 29 1 0 0 0 0
6 33 1 0 0 0 0
6 56 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
7 36 1 0 0 0 0
8 10 1 0 0 0 0
8 37 1 0 0 0 0
8 38 1 0 0 0 0
9 11 1 0 0 0 0
9 14 2 0 0 0 0
10 12 1 0 0 0 0
10 16 2 0 0 0 0
11 12 1 0 0 0 0
11 15 2 0 0 0 0
13 17 1 0 0 0 0
13 18 2 0 0 0 0
14 19 1 0 0 0 0
14 39 1 0 0 0 0
15 20 1 0 0 0 0
15 40 1 0 0 0 0
16 41 1 0 0 0 0
17 22 2 0 0 0 0
18 23 1 0 0 0 0
18 42 1 0 0 0 0
19 20 2 0 0 0 0
19 43 1 0 0 0 0
20 44 1 0 0 0 0
22 24 1 0 0 0 0
22 45 1 0 0 0 0
23 24 2 0 0 0 0
23 46 1 0 0 0 0
24 47 1 0 0 0 0
25 28 1 0 0 0 0
25 30 2 0 0 0 0
26 27 1 0 0 0 0
26 29 1 0 0 0 0
26 49 1 0 0 0 0
26 50 1 0 0 0 0
27 28 2 0 0 0 0
27 31 1 0 0 0 0
28 51 1 0 0 0 0
29 52 1 0 0 0 0
29 53 1 0 0 0 0
30 32 1 0 0 0 0
30 54 1 0 0 0 0
31 32 2 0 0 0 0
31 55 1 0 0 0 0
32 57 1 0 0 0 0
33 34 1 0 0 0 0
33 58 1 0 0 0 0
33 59 1 0 0 0 0
34 60 1 0 0 0 0
34 61 1 0 0 0 0
35 62 1 0 0 0 0
35 63 1 0 0 0 0
35 64 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(6R)-6-(2-fluorophenyl)-N-[3-[2-(2-methoxyethylamino)ethyl]phenyl]-5,6-dihydrobenzo[h]quinazolin-2-amine
4.2 InChl
InChI=1S/C29H29FN4O/c1-35-16-15-31-14-13-20-7-6-8-22(17-20)33-29-32-19-21-18-26(24-10-4-5-12-27(24)30)23-9-2-3-11-25(23)28(21)34-29/h2-12,17,19,26,31H,13-16,18H2,1H3,(H,32,33,34)/t26-/m1/s1
4.3 InChlKey
KPJDVVCDVBFRMU-AREMUKBSSA-N
4.4 Canonical SMILES
COCCNCCC1=CC(=CC=C1)NC2=NC=C3CC(C4=CC=CC=C4C3=N2)C5=CC=CC=C5F
4.5 lsomeric SMILES
COCCNCCC1=CC(=CC=C1)NC2=NC=C3C[C@H](C4=CC=CC=C4C3=N2)C5=CC=CC=C5F
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
