3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 37 0 1 0 0 0 0 0999 V2000
0.2937 -4.6066 -0.0860 Br 0 0 0 0 0 0 0 0 0 0 0 0
3.2790 0.3086 1.1102 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5256 3.7819 -0.2956 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4900 0.3403 -1.1818 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8615 0.3075 -0.2489 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2770 0.0073 -0.2617 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8467 -0.6218 -0.2072 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0307 0.5870 0.9529 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3578 0.0848 -0.2049 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3414 1.5738 -0.2727 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0301 1.4689 -0.2465 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9172 0.4944 -1.5675 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5673 -0.6370 -0.1652 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9024 -2.0197 -0.1717 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5092 0.0635 2.2857 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5270 -2.0355 -0.1293 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3100 -2.7142 -0.1326 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9141 2.6004 -0.2593 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8533 0.0402 -0.1625 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5382 0.9765 1.2446 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3994 -1.0798 -0.2351 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0933 0.3262 0.8720 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9774 1.6824 0.9566 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9835 2.4444 -0.3052 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3916 0.0848 -2.4375 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9628 0.1734 -1.6265 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8990 1.5866 -1.6496 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8466 -2.5534 -0.1740 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4795 0.3842 2.4699 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5420 -1.0302 2.3167 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1272 0.4439 3.1053 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4614 -2.5934 -0.0992 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9943 2.4082 -0.2366 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7350 1.1208 2.3102 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5001 1.9552 0.7573 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3372 0.3631 0.8180 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
2 19 1 0 0 0 0
2 20 1 0 0 0 0
3 18 2 0 0 0 0
4 19 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 10 1 0 0 0 0
6 8 1 0 0 0 0
6 12 1 0 0 0 0
6 21 1 0 0 0 0
7 9 1 0 0 0 0
7 14 2 0 0 0 0
8 15 1 0 0 0 0
8 22 1 0 0 0 0
8 23 1 0 0 0 0
9 11 1 0 0 0 0
9 13 2 0 0 0 0
10 11 2 0 0 0 0
10 24 1 0 0 0 0
11 18 1 0 0 0 0
12 25 1 0 0 0 0
12 26 1 0 0 0 0
12 27 1 0 0 0 0
13 16 1 0 0 0 0
13 19 1 0 0 0 0
14 17 1 0 0 0 0
14 28 1 0 0 0 0
15 29 1 0 0 0 0
15 30 1 0 0 0 0
15 31 1 0 0 0 0
16 17 2 0 0 0 0
16 32 1 0 0 0 0
18 33 1 0 0 0 0
20 34 1 0 0 0 0
20 35 1 0 0 0 0
20 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl 6-bromo-1-butan-2-yl-3-formylindole-4-carboxylate
4.2 InChl
InChI=1S/C15H16BrNO3/c1-4-9(2)17-7-10(8-18)14-12(15(19)20-3)5-11(16)6-13(14)17/h5-9H,4H2,1-3H3
4.3 InChlKey
YJVAQKXGBJAIDX-UHFFFAOYSA-N
4.4 Canonical SMILES
CCC(C)N1C=C(C2=C(C=C(C=C21)Br)C(=O)OC)C=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
