3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 57 0 0 0 0 0 0 0999 V2000
5.1691 -1.5023 0.8076 Br 0 0 0 0 0 0 0 0 0 0 0 0
-4.4416 -0.6377 1.9996 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7285 -3.8629 -0.1323 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0652 3.5617 -1.5345 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1911 1.4089 -1.4540 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0682 2.7817 -0.1746 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6217 -0.1908 -0.2700 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9952 -0.9153 -0.3688 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7264 0.7476 0.9675 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4279 0.6944 -1.5220 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4419 -1.1859 -0.2324 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3726 -1.5946 0.9449 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1916 0.0108 2.2235 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2481 -2.0772 -1.2877 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5701 -1.1942 0.8565 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1025 2.8019 -1.4654 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1824 -2.9765 -1.2543 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4955 -2.0935 0.8901 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3351 3.2802 -1.3918 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6893 -2.9847 -0.1654 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9935 1.7624 -0.1600 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9028 3.2875 1.0868 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4277 1.6205 1.1597 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7311 2.5892 1.9351 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4746 0.9636 -1.2033 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3888 0.6335 1.4548 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4273 -0.0090 -0.8865 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8787 -0.1734 0.4215 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8681 -4.7459 -1.2445 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7713 -0.1738 -0.6030 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0091 -1.6518 -1.1796 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4737 1.5244 0.7508 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7900 1.2782 1.1730 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2587 1.4031 -1.6226 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4118 0.1103 -2.4487 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3627 -2.0522 0.8508 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6684 -2.3901 1.2135 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4854 -0.7270 2.6089 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3468 0.7397 3.0264 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3333 0.8676 -1.4855 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9148 -2.0962 -2.1448 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6285 -0.4941 1.6795 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0907 -3.6415 -2.1062 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1790 -2.0879 1.7348 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3615 4.3730 -1.3225 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8933 2.9692 -2.2779 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2120 4.0974 1.2782 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8240 2.7576 2.9992 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1290 1.0769 -2.2248 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7382 0.5076 2.4762 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8090 -0.6403 -1.6862 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7449 -5.3725 -1.0513 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0657 -4.1967 -2.1714 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0081 -5.4182 -1.3351 H 0 0 0 0 0 0 0 0 0 0 0 0
1 28 1 0 0 0 0
2 12 1 0 0 0 0
2 13 1 0 0 0 0
3 20 1 0 0 0 0
3 29 1 0 0 0 0
4 16 2 0 0 0 0
5 10 1 0 0 0 0
5 16 1 0 0 0 0
5 40 1 0 0 0 0
6 19 1 0 0 0 0
6 21 1 0 0 0 0
6 22 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
8 12 1 0 0 0 0
8 30 1 0 0 0 0
8 31 1 0 0 0 0
9 13 1 0 0 0 0
9 32 1 0 0 0 0
9 33 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 14 2 0 0 0 0
11 15 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
14 17 1 0 0 0 0
14 41 1 0 0 0 0
15 18 2 0 0 0 0
15 42 1 0 0 0 0
16 19 1 0 0 0 0
17 20 2 0 0 0 0
17 43 1 0 0 0 0
18 20 1 0 0 0 0
18 44 1 0 0 0 0
19 45 1 0 0 0 0
19 46 1 0 0 0 0
21 23 2 0 0 0 0
21 25 1 0 0 0 0
22 24 2 0 0 0 0
22 47 1 0 0 0 0
23 24 1 0 0 0 0
23 26 1 0 0 0 0
24 48 1 0 0 0 0
25 27 2 0 0 0 0
25 49 1 0 0 0 0
26 28 2 0 0 0 0
26 50 1 0 0 0 0
27 28 1 0 0 0 0
27 51 1 0 0 0 0
29 52 1 0 0 0 0
29 53 1 0 0 0 0
29 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(5-bromoindol-1-yl)-N-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]acetamide
4.2 InChl
InChI=1S/C23H25BrN2O3/c1-28-20-5-2-18(3-6-20)23(9-12-29-13-10-23)16-25-22(27)15-26-11-8-17-14-19(24)4-7-21(17)26/h2-8,11,14H,9-10,12-13,15-16H2,1H3,(H,25,27)
4.3 InChlKey
ISWSBJPYWREWMC-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC=C(C=C1)C2(CCOCC2)CNC(=O)CN3C=CC4=C3C=CC(=C4)Br
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
