3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 50 0 0 0 0 0 0 0999 V2000
6.7020 1.4982 -1.5675 Br 0 0 0 0 0 0 0 0 0 0 0 0
2.3254 -0.8518 1.9155 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0660 -2.6852 -1.8540 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3235 -1.9328 2.1271 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7060 1.0736 0.8030 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2308 -2.0575 -0.0214 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6227 -0.3253 -0.4872 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8256 0.8255 -0.3715 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2666 -1.5538 -1.2884 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7650 -0.1680 0.2293 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5325 1.7029 0.4536 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4925 -2.5935 -0.4794 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5733 1.2291 -0.8757 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0476 2.9688 0.8011 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0757 2.4926 -0.5366 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9262 -1.0520 0.4479 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8032 3.3474 0.2891 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2511 2.9263 -1.0657 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0611 -2.1524 -0.7534 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0855 -1.5305 -0.0800 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2085 -0.3841 -0.3009 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0335 -1.0212 -0.8755 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3269 -0.3144 1.0834 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1905 -1.4675 1.3950 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2227 0.1602 -1.0927 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4272 0.2816 1.6966 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3322 0.7618 -0.4916 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4339 0.8221 0.8999 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6840 -1.2556 -2.1694 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1845 -2.0150 -1.6739 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4181 1.4751 1.3976 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0554 -2.9029 0.4075 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3043 -3.4796 -1.0949 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0053 0.5729 -1.5286 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6131 3.6348 1.4442 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5964 -0.6627 1.2214 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5038 -1.1579 -0.4760 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5995 -2.0482 0.7631 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4076 4.3267 0.5494 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2384 -1.5689 0.8686 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4590 2.4669 -2.0381 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2837 4.0114 -1.2108 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0445 2.6407 -0.3676 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9658 -1.0517 -1.9585 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1477 0.1156 -2.1772 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5044 0.3277 2.7785 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2925 1.2877 1.3769 H 0 0 0 0 0 0 0 0 0 0 0 0
1 27 1 0 0 0 0
2 23 1 0 0 0 0
2 24 1 0 0 0 0
3 19 2 0 0 0 0
4 24 2 0 0 0 0
5 10 1 0 0 0 0
5 11 1 0 0 0 0
5 31 1 0 0 0 0
6 12 1 0 0 0 0
6 19 1 0 0 0 0
6 40 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 10 2 0 0 0 0
8 11 2 0 0 0 0
8 13 1 0 0 0 0
9 12 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 16 1 0 0 0 0
11 14 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 15 2 0 0 0 0
13 34 1 0 0 0 0
14 17 2 0 0 0 0
14 35 1 0 0 0 0
15 17 1 0 0 0 0
15 18 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
17 39 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
18 43 1 0 0 0 0
19 20 1 0 0 0 0
20 22 2 0 0 0 0
20 24 1 0 0 0 0
21 22 1 0 0 0 0
21 23 2 0 0 0 0
21 25 1 0 0 0 0
22 44 1 0 0 0 0
23 26 1 0 0 0 0
25 27 2 0 0 0 0
25 45 1 0 0 0 0
26 28 2 0 0 0 0
26 46 1 0 0 0 0
27 28 1 0 0 0 0
28 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-bromo-N-[2-(2,5-dimethyl-1H-indol-3-yl)ethyl]-2-oxochromene-3-carboxamide
4.2 InChl
InChI=1S/C22H19BrN2O3/c1-12-3-5-19-17(9-12)16(13(2)25-19)7-8-24-21(26)18-11-14-10-15(23)4-6-20(14)28-22(18)27/h3-6,9-11,25H,7-8H2,1-2H3,(H,24,26)
4.3 InChlKey
VKEWLQSCKJBQFA-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC2=C(C=C1)NC(=C2CCNC(=O)C3=CC4=C(C=CC(=C4)Br)OC3=O)C
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
