3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 51 0 1 0 0 0 0 0999 V2000
4.2686 -5.0978 0.2895 Br 0 0 0 0 0 0 0 0 0 0 0 0
6.8474 3.2229 -0.4348 Br 0 0 0 0 0 0 0 0 0 0 0 0
-0.2351 -0.1741 1.8854 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8610 -1.4033 -1.0423 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6169 0.2682 -0.2534 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6448 0.4045 0.4258 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2321 0.6921 -0.3168 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0286 -1.0374 -0.1260 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6965 1.1176 -0.3130 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3480 0.9919 1.0698 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4235 -1.0302 -0.1018 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8456 0.3322 -0.2203 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8140 1.4287 1.0167 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2759 -2.2136 -0.0312 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7400 2.5106 -0.4412 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1021 -2.2605 0.0240 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1034 0.9699 -0.2571 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9709 -3.4197 0.0919 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9976 3.1194 -0.4758 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3632 -3.4451 0.1196 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1631 2.3622 -0.3852 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0158 0.5237 0.2690 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7692 -0.5118 -0.3155 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6932 1.6838 0.6896 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1498 -0.3916 -0.4736 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0737 1.8042 0.5315 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8021 0.7663 -0.0502 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2688 -1.2131 -1.1744 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3200 -0.1042 -0.8267 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1676 1.5723 -0.9656 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2434 1.7798 1.5515 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8869 2.3583 0.4399 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1542 1.6254 2.0407 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1915 -2.2096 -0.0519 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8396 3.1116 -0.5077 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1887 -2.2786 0.0454 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0120 0.3777 -0.1863 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3993 -4.3424 0.1665 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0474 4.2017 -0.5739 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2264 -0.4864 0.1822 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5843 0.0480 2.7652 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2707 -1.4196 -0.6502 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1663 2.5170 1.1470 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5812 2.7061 0.8613 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8709 0.9260 -0.1426 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7553 -1.1171 -0.1978 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6739 -2.1145 -1.6459 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5009 -0.3734 -1.8383 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 10 1 0 0 0 0
3 41 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 10 1 0 0 0 0
7 29 1 0 0 0 0
7 30 1 0 0 0 0
8 11 2 0 0 0 0
8 14 1 0 0 0 0
9 12 2 0 0 0 0
9 15 1 0 0 0 0
10 13 1 0 0 0 0
10 31 1 0 0 0 0
11 12 1 0 0 0 0
11 16 1 0 0 0 0
12 17 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 42 1 0 0 0 0
24 26 2 0 0 0 0
24 43 1 0 0 0 0
25 27 2 0 0 0 0
26 27 1 0 0 0 0
26 44 1 0 0 0 0
27 45 1 0 0 0 0
28 46 1 0 0 0 0
28 47 1 0 0 0 0
28 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R)-1-(3,6-dibromocarbazol-9-yl)-3-(3-methoxyanilino)propan-2-ol
4.2 InChl
InChI=1S/C22H20Br2N2O2/c1-28-18-4-2-3-16(11-18)25-12-17(27)13-26-21-7-5-14(23)9-19(21)20-10-15(24)6-8-22(20)26/h2-11,17,25,27H,12-13H2,1H3/t17-/m1/s1
4.3 InChlKey
LEICNUMXFWNCSJ-QGZVFWFLSA-N
4.4 Canonical SMILES
COC1=CC=CC(=C1)NCC(CN2C3=C(C=C(C=C3)Br)C4=C2C=CC(=C4)Br)O
4.5 lsomeric SMILES
COC1=CC=CC(=C1)NC[C@H](CN2C3=C(C=C(C=C3)Br)C4=C2C=CC(=C4)Br)O
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
