3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
69 74 0 1 0 0 0 0 0999 V2000
7.4618 0.2258 2.2945 F 0 0 0 0 0 0 0 0 0 0 0 0
1.5264 2.1049 -1.7520 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1456 -4.8474 0.2241 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1337 -4.5426 -0.8031 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8791 -2.0646 0.0877 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9488 1.3303 0.4406 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.3069 1.3598 0.7264 N 0 0 0 0 0 0 0 0 0 0 0 0
5.5528 0.1702 0.2574 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7783 -0.6910 0.6497 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0872 0.0286 0.5077 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2919 -0.5618 0.1910 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1299 -2.7457 0.4656 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.3821 -2.0224 -0.0797 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6220 0.0579 0.0104 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2833 0.4558 0.1822 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6389 1.6510 0.5206 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1060 -0.1109 0.2098 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0419 1.8222 1.2884 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6538 1.6127 1.0584 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4341 -0.4150 -0.4880 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4007 1.5834 0.6258 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5111 1.1682 0.2067 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5502 0.4793 0.7939 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6383 0.3219 -1.3573 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0519 -4.1222 -0.1150 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6683 0.4827 -0.0764 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4976 1.4338 -1.1626 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3168 2.8720 0.6122 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5771 1.0108 -1.9445 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8480 -0.3238 0.0664 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3568 1.6979 0.0105 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6896 2.8730 0.3498 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8009 -0.2893 1.1042 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2381 -0.8715 -1.1720 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0913 -0.7824 0.9112 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5285 -1.3648 -1.3649 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4308 2.3335 -3.1565 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4551 -1.3201 -0.3233 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5825 -0.7999 1.7252 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1667 -2.8385 1.5585 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2840 -2.4330 0.3901 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4808 -2.1795 -1.1617 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8454 -2.0122 -0.9314 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6020 2.0342 0.9915 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0639 -0.6586 1.1617 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3185 -0.5231 -0.4297 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9287 2.8999 1.4575 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0230 1.3328 2.2716 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5978 1.1458 2.0513 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5439 2.6941 1.2139 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5421 -1.5049 -0.5542 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4144 -0.0126 -1.5091 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4907 2.2004 -0.2779 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1817 1.9164 1.3177 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5418 0.2729 1.8612 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4685 0.0051 -1.9832 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2024 -0.4255 -0.3411 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7991 3.7879 0.8773 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6571 1.1819 -3.0124 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4249 1.7236 -0.1885 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2443 3.8058 0.4124 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5480 -0.9116 -2.0110 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1144 -5.7540 -0.1492 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8126 -0.7473 1.7223 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8132 -1.7808 -2.3270 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4269 1.3936 -3.7190 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3326 2.8780 -3.4555 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5769 2.9730 -3.4046 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4601 -1.7033 -0.4737 H 0 0 0 0 0 0 0 0 0 0 0 0
1 33 1 0 0 0 0
2 27 1 0 0 0 0
2 37 1 0 0 0 0
3 25 1 0 0 0 0
3 63 1 0 0 0 0
4 25 2 0 0 0 0
5 9 1 0 0 0 0
5 12 1 0 0 0 0
5 43 1 0 0 0 0
6 17 1 0 0 0 0
6 18 1 0 0 0 0
6 19 1 0 0 0 0
7 10 1 0 0 0 0
7 16 1 0 0 0 0
7 44 1 0 0 0 0
8 20 1 0 0 0 0
8 21 1 0 0 0 0
8 30 1 0 0 0 0
9 10 1 0 0 0 0
9 14 1 0 0 0 0
9 39 1 0 0 0 0
10 11 2 0 0 0 0
11 13 1 0 0 0 0
11 15 1 0 0 0 0
12 13 1 0 0 0 0
12 25 1 0 0 0 0
12 40 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
14 23 2 0 0 0 0
14 24 1 0 0 0 0
15 16 1 0 0 0 0
15 26 2 0 0 0 0
16 28 2 0 0 0 0
17 20 1 0 0 0 0
17 45 1 0 0 0 0
17 46 1 0 0 0 0
18 21 1 0 0 0 0
18 47 1 0 0 0 0
18 48 1 0 0 0 0
19 22 1 0 0 0 0
19 49 1 0 0 0 0
19 50 1 0 0 0 0
20 51 1 0 0 0 0
20 52 1 0 0 0 0
21 53 1 0 0 0 0
21 54 1 0 0 0 0
22 23 1 0 0 0 0
22 27 2 0 0 0 0
23 55 1 0 0 0 0
24 29 2 0 0 0 0
24 56 1 0 0 0 0
26 31 1 0 0 0 0
26 57 1 0 0 0 0
27 29 1 0 0 0 0
28 32 1 0 0 0 0
28 58 1 0 0 0 0
29 59 1 0 0 0 0
30 33 1 0 0 0 0
30 34 2 0 0 0 0
31 32 2 0 0 0 0
31 60 1 0 0 0 0
32 61 1 0 0 0 0
33 35 2 0 0 0 0
34 36 1 0 0 0 0
34 62 1 0 0 0 0
35 38 1 0 0 0 0
35 64 1 0 0 0 0
36 38 2 0 0 0 0
36 65 1 0 0 0 0
37 66 1 0 0 0 0
37 67 1 0 0 0 0
37 68 1 0 0 0 0
38 69 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[3-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-4-methoxyphenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
4.2 InChl
InChI=1S/C30H31FN4O3/c1-38-27-11-10-19(16-20(27)18-34-12-14-35(15-13-34)26-9-5-3-7-23(26)31)28-29-22(17-25(33-28)30(36)37)21-6-2-4-8-24(21)32-29/h2-11,16,25,28,32-33H,12-15,17-18H2,1H3,(H,36,37)
4.3 InChlKey
FUHCEERDBRGPQZ-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C=C(C=C1)C2C3=C(CC(N2)C(=O)O)C4=CC=CC=C4N3)CN5CCN(CC5)C6=CC=CC=C6F
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
