3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 47 0 1 0 0 0 0 0999 V2000
6.0444 3.5683 -0.0869 Br 0 0 0 0 0 0 0 0 0 0 0 0
4.0345 -4.9346 0.1673 Br 0 0 0 0 0 0 0 0 0 0 0 0
-0.8761 -0.4111 1.7454 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0347 0.2539 -0.2810 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2522 0.0643 0.1962 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3723 0.5833 -0.3936 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0526 1.1777 -0.2527 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5320 -1.0246 -0.1882 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2494 0.4701 -0.1368 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9202 -0.9221 -0.0958 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0347 0.7798 0.9746 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5242 1.1159 0.8687 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0028 2.5746 -0.3207 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8614 -2.2531 -0.1791 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4590 1.1943 -0.0862 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6784 -2.1070 0.0116 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2141 3.2697 -0.2694 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6342 -3.4126 -0.0719 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4253 2.5917 -0.1538 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0220 -3.3430 0.0223 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6197 0.0951 -0.0217 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3963 1.1856 0.4135 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2702 -0.9624 -0.6849 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7734 1.2175 0.1936 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6472 -0.9307 -0.9050 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3988 0.1593 -0.4657 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8427 -0.2255 -0.9623 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4700 1.4852 -1.0076 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5234 1.5842 1.5168 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6369 2.0632 0.3282 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9237 1.2424 1.8824 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0658 3.1143 -0.4059 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2185 -2.3232 -0.2523 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4032 0.6636 0.0040 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7614 -2.0508 0.0850 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1911 4.3562 -0.3204 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1269 -4.3749 -0.0633 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7609 -0.7839 -0.0633 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2798 -0.2536 2.6159 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9514 2.0317 0.9304 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6994 -1.8199 -1.0345 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3591 2.0660 0.5352 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1344 -1.7544 -1.4185 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4709 0.1841 -0.6371 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
2 20 1 0 0 0 0
3 11 1 0 0 0 0
3 39 1 0 0 0 0
4 6 1 0 0 0 0
4 7 1 0 0 0 0
4 8 1 0 0 0 0
5 12 1 0 0 0 0
5 21 1 0 0 0 0
5 38 1 0 0 0 0
6 11 1 0 0 0 0
6 27 1 0 0 0 0
6 28 1 0 0 0 0
7 9 2 0 0 0 0
7 13 1 0 0 0 0
8 10 2 0 0 0 0
8 14 1 0 0 0 0
9 10 1 0 0 0 0
9 15 1 0 0 0 0
10 16 1 0 0 0 0
11 12 1 0 0 0 0
11 29 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 17 2 0 0 0 0
13 32 1 0 0 0 0
14 18 2 0 0 0 0
14 33 1 0 0 0 0
15 19 2 0 0 0 0
15 34 1 0 0 0 0
16 20 2 0 0 0 0
16 35 1 0 0 0 0
17 19 1 0 0 0 0
17 36 1 0 0 0 0
18 20 1 0 0 0 0
18 37 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
22 24 1 0 0 0 0
22 40 1 0 0 0 0
23 25 2 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 26 1 0 0 0 0
25 43 1 0 0 0 0
26 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-anilino-3-(3,6-dibromocarbazol-9-yl)propan-2-ol
4.2 InChl
InChI=1S/C21H18Br2N2O/c22-14-6-8-20-18(10-14)19-11-15(23)7-9-21(19)25(20)13-17(26)12-24-16-4-2-1-3-5-16/h1-11,17,24,26H,12-13H2
4.3 InChlKey
FZHHRERIIVOATI-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)NCC(CN2C3=C(C=C(C=C3)Br)C4=C2C=CC(=C4)Br)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
