3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 54 0 0 0 0 0 0 0999 V2000
4.1610 -0.0657 1.1619 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6732 0.4124 -2.3512 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4731 0.0696 -1.5202 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.3330 1.2633 -0.7143 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6522 -0.1789 -0.4466 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3155 -0.8020 -0.6617 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1535 0.7673 -2.6342 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0732 0.9436 -1.1264 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2751 1.6888 -2.1293 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4976 -0.0585 -0.0347 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7141 -0.5666 0.4197 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9169 0.1623 -1.4093 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7528 0.3530 0.2326 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1965 1.1883 0.4330 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4064 -1.2568 -0.0489 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8959 -1.6124 1.3473 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4689 1.1126 1.0094 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6671 -1.1961 0.5544 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9630 0.2752 0.9313 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5810 2.4427 0.3080 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0016 -2.4544 -0.6573 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1018 -1.7008 2.0519 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1180 -0.7704 1.8457 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1094 2.2674 1.4677 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5033 -2.3161 0.5641 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2238 3.5959 0.7596 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8395 -3.5701 -0.6531 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4863 3.5077 1.3415 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0886 -3.5014 -0.0406 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8580 -1.0743 0.2863 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4490 -1.7345 -1.2242 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5582 -0.0099 -3.2946 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4334 1.3527 -3.2157 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8937 2.0241 -2.9682 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8390 2.5741 -1.6516 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7475 -0.2342 0.7359 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8793 2.0455 -1.0483 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1128 -2.3454 1.5192 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7557 0.9985 0.7717 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5883 2.5365 -0.1244 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0277 -2.5428 -1.1299 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2456 -2.5055 2.7681 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0467 -0.8580 2.4039 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0962 2.2072 1.9192 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4809 -2.2693 1.0365 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7366 4.5618 0.6628 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5153 -4.4938 -1.1235 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9854 4.4050 1.6956 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7397 -4.3707 -0.0351 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 18 1 0 0 0 0
2 12 2 0 0 0 0
3 6 1 0 0 0 0
3 7 1 0 0 0 0
3 12 1 0 0 0 0
4 8 1 0 0 0 0
4 13 1 0 0 0 0
4 37 1 0 0 0 0
5 6 1 0 0 0 0
5 8 2 0 0 0 0
5 11 1 0 0 0 0
6 30 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
7 33 1 0 0 0 0
8 9 1 0 0 0 0
9 34 1 0 0 0 0
9 35 1 0 0 0 0
10 12 1 0 0 0 0
10 14 1 0 0 0 0
10 15 1 0 0 0 0
10 36 1 0 0 0 0
11 13 1 0 0 0 0
11 16 2 0 0 0 0
13 19 2 0 0 0 0
14 17 1 0 0 0 0
14 20 2 0 0 0 0
15 18 1 0 0 0 0
15 21 2 0 0 0 0
16 22 1 0 0 0 0
16 38 1 0 0 0 0
17 24 2 0 0 0 0
18 25 2 0 0 0 0
19 23 1 0 0 0 0
19 39 1 0 0 0 0
20 26 1 0 0 0 0
20 40 1 0 0 0 0
21 27 1 0 0 0 0
21 41 1 0 0 0 0
22 23 2 0 0 0 0
22 42 1 0 0 0 0
23 43 1 0 0 0 0
24 28 1 0 0 0 0
24 44 1 0 0 0 0
25 29 1 0 0 0 0
25 45 1 0 0 0 0
26 28 2 0 0 0 0
26 46 1 0 0 0 0
27 29 2 0 0 0 0
27 47 1 0 0 0 0
28 48 1 0 0 0 0
29 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl(9H-xanthen-9-yl)methanone
4.2 InChl
InChI=1S/C25H20N2O2/c28-25(27-14-13-21-19(15-27)16-7-1-4-10-20(16)26-21)24-17-8-2-5-11-22(17)29-23-12-6-3-9-18(23)24/h1-12,24,26H,13-15H2
4.3 InChlKey
BXCSDEAOAOGXKW-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CN(CC2=C1NC3=CC=CC=C23)C(=O)C4C5=CC=CC=C5OC6=CC=CC=C46
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
