3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 55 0 0 0 0 0 0 0999 V2000
-10.1140 0.0047 0.1201 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.9641 0.6180 0.2283 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0482 -1.5581 -0.9534 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7464 -1.4003 0.2410 N 0 0 0 0 0 0 0 0 0 0 0 0
8.2395 0.7534 0.2768 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2061 0.6048 0.0034 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.7571 -0.2490 -1.2307 N 0 0 0 0 0 0 0 0 0 0 0 0
5.9847 -0.8422 0.1297 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8473 0.5137 -0.0724 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2799 -1.5574 0.2402 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4530 0.7966 -0.0949 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7866 -0.4187 0.1053 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0253 1.4084 -0.2520 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4088 -0.6194 -0.2364 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3910 -0.5147 0.1433 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6872 1.9672 -0.2684 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4768 -2.8035 0.4732 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6548 0.6607 -0.0295 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2908 1.8835 -0.2328 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4660 -0.5615 -0.4448 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5346 1.7003 0.4523 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9583 -0.5557 -0.3354 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8706 1.6972 0.5126 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5978 0.5300 0.1116 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5877 -0.5823 -0.1917 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0758 -0.4276 -0.0767 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6687 -0.4729 1.1748 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0495 -0.3257 1.2467 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0974 -0.1095 -1.1214 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7849 -0.1400 0.0812 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4513 -1.8369 1.2866 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2878 -2.4701 -0.3650 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1574 1.6405 -1.3151 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8718 2.3506 0.2843 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3701 -1.0171 0.1073 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4472 -0.5975 -1.3332 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0526 1.3115 0.0174 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9316 -1.4708 0.3614 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1692 2.9263 -0.4362 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1409 -3.2441 -0.4687 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3769 -3.3102 0.8266 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7014 -2.8926 1.2385 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7384 2.8026 -0.4081 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0026 2.5735 0.8033 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4178 -1.4813 -0.6588 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4117 2.5605 0.8836 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2970 -1.4361 0.4362 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3682 -0.7953 -1.2472 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0853 -0.6174 2.0779 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5518 -0.3551 2.2088 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6248 0.0328 -2.0588 H 0 0 0 0 0 0 0 0 0 0 0 0
1 30 1 0 0 0 0
2 24 1 0 0 0 0
2 25 1 0 0 0 0
3 20 2 0 0 0 0
4 8 1 0 0 0 0
4 12 1 0 0 0 0
4 17 1 0 0 0 0
5 13 1 0 0 0 0
5 14 1 0 0 0 0
5 37 1 0 0 0 0
6 18 1 0 0 0 0
6 20 1 0 0 0 0
6 21 1 0 0 0 0
7 26 2 0 0 0 0
7 29 1 0 0 0 0
8 9 2 0 0 0 0
8 10 1 0 0 0 0
9 11 1 0 0 0 0
9 13 1 0 0 0 0
10 14 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 12 2 0 0 0 0
11 16 1 0 0 0 0
12 15 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 18 2 0 0 0 0
15 38 1 0 0 0 0
16 19 2 0 0 0 0
16 39 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
18 19 1 0 0 0 0
19 43 1 0 0 0 0
20 22 1 0 0 0 0
21 23 2 0 0 0 0
21 44 1 0 0 0 0
22 24 2 0 0 0 0
22 45 1 0 0 0 0
23 24 1 0 0 0 0
23 46 1 0 0 0 0
25 26 1 0 0 0 0
25 47 1 0 0 0 0
25 48 1 0 0 0 0
26 27 1 0 0 0 0
27 28 2 0 0 0 0
27 49 1 0 0 0 0
28 30 1 0 0 0 0
28 50 1 0 0 0 0
29 30 2 0 0 0 0
29 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[(5-fluoropyridin-2-yl)methoxy]-1-(5-methyl-1,2,3,4-tetrahydropyrido[4,3-b]indol-7-yl)pyridin-2-one
4.2 InChl
InChI=1S/C23H21FN4O2/c1-27-21-6-8-25-13-20(21)19-5-4-17(10-22(19)27)28-9-7-18(11-23(28)29)30-14-16-3-2-15(24)12-26-16/h2-5,7,9-12,25H,6,8,13-14H2,1H3
4.3 InChlKey
VUUUHLIHQHVLLE-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1C2=C(CNCC2)C3=C1C=C(C=C3)N4C=CC(=CC4=O)OCC5=NC=C(C=C5)F
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
