3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 50 0 1 0 0 0 0 0999 V2000
2.6587 -2.9283 2.9433 Br 0 0 0 0 0 0 0 0 0 0 0 0
-4.5465 -2.9736 -2.0051 Br 0 0 0 0 0 0 0 0 0 0 0 0
-1.9372 2.9994 -0.9022 F 0 0 0 0 0 0 0 0 0 0 0 0
2.9303 -2.0801 -1.9857 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4310 1.0901 1.1412 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4592 1.9025 -0.9724 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6015 2.5099 1.3765 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4058 0.3314 1.6551 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2718 0.3197 0.3730 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5921 -0.9752 1.2028 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7718 -0.9826 0.3925 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1622 3.3384 0.1676 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2973 3.1235 -0.2193 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6629 0.7020 2.4792 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4275 0.6765 -0.3312 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3362 -1.9629 1.5935 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4613 -1.9805 -0.3277 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5694 -0.2940 2.8523 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0925 -0.3295 -1.0375 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4104 -1.6075 2.4172 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6184 -1.6391 -1.0369 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6692 1.2431 -1.1176 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6908 -0.1030 -1.4829 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8660 1.9255 -0.8983 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9090 -0.7667 -1.6291 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0841 1.2618 -1.0442 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1057 -0.0843 -1.4099 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6703 -2.7165 -2.1942 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6651 2.6765 1.5819 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0543 2.8035 2.2764 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3374 4.3979 0.3828 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9230 3.1506 0.6801 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6068 3.9571 -0.8609 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8037 1.7199 2.8250 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8215 1.6866 -0.3251 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2106 -2.9875 1.2534 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0891 -3.0017 -0.3272 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4062 -0.0207 3.4914 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9948 -0.0682 -1.5862 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3683 1.4476 -1.3416 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7326 -0.5840 -1.6494 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8883 2.9766 -0.6252 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0162 1.7934 -0.8761 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0577 -0.5957 -1.5225 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0746 -2.7445 -1.2768 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1247 -2.2657 -3.0301 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8760 -3.7556 -2.4716 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
2 21 1 0 0 0 0
3 12 1 0 0 0 0
4 25 1 0 0 0 0
4 28 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
6 13 1 0 0 0 0
6 22 1 0 0 0 0
6 40 1 0 0 0 0
7 12 1 0 0 0 0
7 29 1 0 0 0 0
7 30 1 0 0 0 0
8 10 2 0 0 0 0
8 14 1 0 0 0 0
9 11 2 0 0 0 0
9 15 1 0 0 0 0
10 11 1 0 0 0 0
10 16 1 0 0 0 0
11 17 1 0 0 0 0
12 13 1 0 0 0 0
12 31 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 18 2 0 0 0 0
14 34 1 0 0 0 0
15 19 2 0 0 0 0
15 35 1 0 0 0 0
16 20 2 0 0 0 0
16 36 1 0 0 0 0
17 21 2 0 0 0 0
17 37 1 0 0 0 0
18 20 1 0 0 0 0
18 38 1 0 0 0 0
19 21 1 0 0 0 0
19 39 1 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
23 25 1 0 0 0 0
23 41 1 0 0 0 0
24 26 2 0 0 0 0
24 42 1 0 0 0 0
25 27 2 0 0 0 0
26 27 1 0 0 0 0
26 43 1 0 0 0 0
27 44 1 0 0 0 0
28 45 1 0 0 0 0
28 46 1 0 0 0 0
28 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[3-(3,6-dibromocarbazol-9-yl)-2-fluoropropyl]-3-methoxyaniline
4.2 InChl
InChI=1S/C22H19Br2FN2O/c1-28-18-4-2-3-17(11-18)26-12-16(25)13-27-21-7-5-14(23)9-19(21)20-10-15(24)6-8-22(20)27/h2-11,16,26H,12-13H2,1H3
4.3 InChlKey
XNLTWMQBJFWQOU-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC=CC(=C1)NCC(CN2C3=C(C=C(C=C3)Br)C4=C2C=CC(=C4)Br)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
