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 -5.0976 0.2897 Br 0 0 0 0 0 0 0 0 0 0 0 0
6.8475 3.2228 -0.4355 Br 0 0 0 0 0 0 0 0 0 0 0 0
-0.2350 -0.1743 1.8852 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8609 -1.4032 -1.0425 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6169 0.2684 -0.2535 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6448 0.4045 0.4257 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2322 0.6923 -0.3169 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0285 -1.0373 -0.1264 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6965 1.1177 -0.3128 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3479 0.9919 1.0699 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4232 -1.0303 -0.1017 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8456 0.3321 -0.2199 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8140 1.4286 1.0168 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2756 -2.2135 -0.0319 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7402 2.5106 -0.4410 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1019 -2.2606 0.0241 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1034 0.9698 -0.2567 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9707 -3.4196 0.0919 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9977 3.1192 -0.4758 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3629 -3.4452 0.1197 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1633 2.3620 -0.3851 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0157 0.5237 0.2690 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7691 -0.5118 -0.3157 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6931 1.6838 0.6898 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1498 -0.3916 -0.4737 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0736 1.8041 0.5317 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8020 0.7664 -0.0499 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2687 -1.2129 -1.1745 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3200 -0.1039 -0.8268 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1676 1.5726 -0.9655 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2435 1.7797 1.5517 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8869 2.3583 0.4401 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1542 1.6251 2.0408 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1912 -2.2095 -0.0528 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8397 3.1118 -0.5077 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1885 -2.2788 0.0456 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0119 0.3774 -0.1858 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3991 -4.3422 0.1665 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0475 4.2015 -0.5742 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2263 -0.4864 0.1821 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5843 0.0476 2.7651 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2706 -1.4195 -0.6505 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1661 2.5168 1.1473 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5811 2.7062 0.8616 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8708 0.9261 -0.1423 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7553 -1.1171 -0.1979 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6739 -2.1142 -1.6462 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5009 -0.3731 -1.8382 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
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
4.3 InChlKey
LEICNUMXFWNCSJ-UHFFFAOYSA-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
-
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
