3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 59 0 1 0 0 0 0 0999 V2000
-3.7374 -2.1003 -1.6971 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7814 -1.6199 1.4211 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9290 -0.0352 0.1604 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8106 1.8815 -0.6841 N 0 0 0 0 0 0 0 0 0 0 0 0
5.7538 -1.1793 -0.5887 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1874 -0.7432 0.2431 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6639 -1.1607 -1.1541 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.2289 0.1211 0.9600 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0475 -1.8114 -1.1085 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5978 -0.5504 0.9988 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0703 -0.9326 -0.3998 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8022 -0.5692 0.7868 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8676 1.1549 -0.5364 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5672 0.2374 0.6400 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6116 1.4361 -0.0903 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5697 2.2104 -0.2319 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6195 -0.2022 1.2270 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7794 0.5555 1.0896 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7724 1.7571 0.3680 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0184 0.0258 1.7452 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6069 3.4260 -0.9498 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9491 2.5130 0.2363 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8367 -0.8822 0.8541 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7849 4.1653 -1.0711 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9551 3.7089 -0.4785 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4654 -2.2059 0.6456 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9791 -0.4215 0.2197 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2370 -3.0168 -0.1793 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3615 -2.4607 -0.7675 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2139 -3.3017 -1.6585 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0439 -1.6569 0.8340 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7024 -0.3082 -1.8408 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3461 1.0983 0.4772 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8965 0.3268 1.9852 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9802 -2.7842 -0.6038 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3867 -2.0324 -2.1279 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5472 -1.4483 1.6269 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3266 0.1232 1.4635 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0283 -1.4604 -0.3341 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2443 -0.0243 -0.9895 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0560 -2.3489 -2.5816 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8083 1.4891 -0.9950 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6396 -1.1298 1.7934 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6400 0.8207 2.1732 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7371 -0.5510 2.6393 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2888 3.8173 -1.4283 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8912 2.2302 0.6889 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7849 5.0976 -1.6282 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8712 4.2853 -0.5680 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5827 -2.6214 1.1231 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3405 0.5918 0.3520 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9584 -4.0515 -0.3484 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6121 -4.1588 -1.1061 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0612 -2.7282 -2.0485 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6311 -3.6646 -2.5111 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 41 1 0 0 0 0
2 12 2 0 0 0 0
3 6 1 0 0 0 0
3 12 1 0 0 0 0
3 13 1 0 0 0 0
4 13 2 0 0 0 0
4 15 1 0 0 0 0
5 27 1 0 0 0 0
5 29 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 31 1 0 0 0 0
7 9 1 0 0 0 0
7 32 1 0 0 0 0
8 10 1 0 0 0 0
8 33 1 0 0 0 0
8 34 1 0 0 0 0
9 11 1 0 0 0 0
9 35 1 0 0 0 0
9 36 1 0 0 0 0
10 11 1 0 0 0 0
10 37 1 0 0 0 0
10 38 1 0 0 0 0
11 39 1 0 0 0 0
11 40 1 0 0 0 0
12 14 1 0 0 0 0
13 42 1 0 0 0 0
14 15 2 0 0 0 0
14 17 1 0 0 0 0
15 16 1 0 0 0 0
16 19 1 0 0 0 0
16 21 2 0 0 0 0
17 18 2 0 0 0 0
17 43 1 0 0 0 0
18 19 1 0 0 0 0
18 20 1 0 0 0 0
19 22 2 0 0 0 0
20 23 1 0 0 0 0
20 44 1 0 0 0 0
20 45 1 0 0 0 0
21 24 1 0 0 0 0
21 46 1 0 0 0 0
22 25 1 0 0 0 0
22 47 1 0 0 0 0
23 26 1 0 0 0 0
23 27 2 0 0 0 0
24 25 2 0 0 0 0
24 48 1 0 0 0 0
25 49 1 0 0 0 0
26 28 2 0 0 0 0
26 50 1 0 0 0 0
27 51 1 0 0 0 0
28 29 1 0 0 0 0
28 52 1 0 0 0 0
29 30 1 0 0 0 0
30 53 1 0 0 0 0
30 54 1 0 0 0 0
30 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[(1S,2S)-2-hydroxycyclohexyl]-6-[(6-methylpyridin-3-yl)methyl]benzo[h]quinazolin-4-one
4.2 InChl
InChI=1S/C25H25N3O2/c1-16-10-11-17(14-26-16)12-18-13-21-24(20-7-3-2-6-19(18)20)27-15-28(25(21)30)22-8-4-5-9-23(22)29/h2-3,6-7,10-11,13-15,22-23,29H,4-5,8-9,12H2,1H3/t22-,23-/m0/s1
4.3 InChlKey
JUVQLZBJFOGEEO-GOTSBHOMSA-N
4.4 Canonical SMILES
CC1=NC=C(C=C1)CC2=CC3=C(C4=CC=CC=C42)N=CN(C3=O)C5CCCCC5O
4.5 lsomeric SMILES
CC1=NC=C(C=C1)CC2=CC3=C(C4=CC=CC=C42)N=CN(C3=O)[C@H]5CCCC[C@@H]5O
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
