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
3.0424 2.4280 -0.6601 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7076 1.9409 0.2458 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6672 -1.7266 1.0991 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7368 0.2245 -0.6973 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.7459 -0.7528 0.6302 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.8396 1.4823 -0.1698 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9258 -1.8190 -0.7552 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0865 0.4750 -1.1997 C 0 0 2 0 0 0 0 0 0 0 0 0
6.1454 -0.3116 1.0414 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4681 -0.8625 -1.8245 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8563 -1.7407 0.4836 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0536 0.7960 -0.0501 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5358 -1.2111 -0.4937 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8283 -3.2561 -1.2608 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5714 -0.2951 1.6382 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1892 0.0119 2.2119 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8175 1.2318 -0.4703 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4764 0.7790 0.0486 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6606 1.8178 0.1479 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2786 0.6149 0.4863 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4269 2.8963 -0.2886 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6695 0.4974 0.3854 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4731 -1.9716 1.0089 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0455 -2.7013 -0.2045 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3744 -2.1238 -0.6883 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3100 -0.6630 -1.1278 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9243 0.2915 -0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4189 0.3704 0.1623 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4474 1.5716 -0.0513 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3456 -0.7672 0.7423 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8135 2.7730 -0.3880 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0786 1.2908 -1.9299 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9450 -1.0032 -2.7792 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5430 -0.9677 -2.0054 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4555 -2.3781 1.2830 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8127 -2.2012 0.1970 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0453 0.9546 -0.4952 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7757 1.7528 0.4101 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7945 -1.5426 -1.2301 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1472 -1.4230 0.5059 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3928 -3.9101 -0.4976 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8163 -3.6508 -1.5219 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1997 -3.3232 -2.1557 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6776 -1.0435 2.4318 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8109 0.6851 2.0661 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3242 -0.5146 0.8724 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2731 -0.7382 3.0069 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1418 0.0481 1.9103 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4291 0.9847 2.6571 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6109 0.2603 1.0030 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0387 0.1141 -0.7059 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6998 -0.2277 0.8528 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2628 -1.7109 1.7219 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7938 -2.6518 1.5342 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2230 -3.7476 0.0732 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3187 -2.7094 -1.0258 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1274 -2.2326 0.1025 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7272 -2.7268 -1.5340 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9503 3.8360 -0.5540 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3044 -0.3809 -1.4952 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6190 -0.5615 -1.9735 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3989 0.0169 0.9453 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2876 1.2955 -0.2554 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3985 3.6227 -0.7317 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 2 0 0 0 0
2 18 1 0 0 0 0
2 19 1 0 0 0 0
3 30 2 0 0 0 0
4 8 1 0 0 0 0
4 13 1 0 0 0 0
4 17 1 0 0 0 0
5 23 1 0 0 0 0
5 28 1 0 0 0 0
5 30 1 0 0 0 0
6 28 2 0 0 0 0
6 29 1 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
7 13 1 0 0 0 0
7 14 1 0 0 0 0
8 10 1 0 0 0 0
8 12 1 0 0 0 0
8 32 1 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
9 15 1 0 0 0 0
9 16 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
15 44 1 0 0 0 0
15 45 1 0 0 0 0
15 46 1 0 0 0 0
16 47 1 0 0 0 0
16 48 1 0 0 0 0
16 49 1 0 0 0 0
17 18 1 0 0 0 0
18 50 1 0 0 0 0
18 51 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
20 22 1 0 0 0 0
20 52 1 0 0 0 0
21 31 2 0 0 0 0
21 59 1 0 0 0 0
22 29 2 0 0 0 0
22 30 1 0 0 0 0
23 24 1 0 0 0 0
23 53 1 0 0 0 0
23 54 1 0 0 0 0
24 25 1 0 0 0 0
24 55 1 0 0 0 0
24 56 1 0 0 0 0
25 26 1 0 0 0 0
25 57 1 0 0 0 0
25 58 1 0 0 0 0
26 27 1 0 0 0 0
26 60 1 0 0 0 0
26 61 1 0 0 0 0
27 28 1 0 0 0 0
27 62 1 0 0 0 0
27 63 1 0 0 0 0
29 31 1 0 0 0 0
31 64 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[2-oxo-2-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethoxy]-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one
4.2 InChl
InChI=1S/C25H33N3O3/c1-24(2)12-17-13-25(3,15-24)16-28(17)22(29)14-31-18-8-9-20-19(11-18)23(30)27-10-6-4-5-7-21(27)26-20/h8-9,11,17H,4-7,10,12-16H2,1-3H3/t17-,25-/m0/s1
4.3 InChlKey
HGDABWMZAKJNIJ-GKVSMKOHSA-N
4.4 Canonical SMILES
C[C@]12C[C@H](CC(C1)(C)C)N(C2)C(=O)COC3=CC4=C(C=C3)N=C5CCCCCN5C4=O
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
