3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 41 0 0 0 0 0 0 0999 V2000
1.2346 -2.6626 0.3747 Br 0 0 0 0 0 0 0 0 0 0 0 0
1.5454 3.1203 0.3055 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0603 -0.6654 0.2689 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6343 0.7507 0.2757 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6500 -0.1648 0.0937 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8385 0.6277 -0.1532 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1459 -0.0280 -0.4458 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2264 -1.3852 0.2493 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9958 -2.2517 -0.0573 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6831 -1.5087 0.1163 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2429 0.4718 0.5411 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5791 1.9375 -0.0820 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1291 2.0555 0.1910 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5798 0.3268 -0.7369 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0410 0.0618 -0.4692 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5019 -1.2491 -0.3484 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9309 1.1284 -0.3419 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8526 -1.4936 -0.1008 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2816 0.8841 -0.0943 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7424 -0.4269 0.0263 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9146 0.4713 0.3874 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2394 -0.1716 -1.5294 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9823 0.6033 -0.1251 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3026 -1.2363 1.3348 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1359 -1.9117 -0.0622 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0367 -3.1278 0.6018 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0564 -2.6206 -1.0892 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1560 1.3325 1.0961 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1320 -0.3648 1.2331 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2543 2.7643 -0.2191 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4847 1.2368 -1.3449 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1761 -0.4734 -1.3693 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8230 -2.0901 -0.4503 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5821 2.1539 -0.4320 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2061 -2.5170 -0.0088 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9174 1.7584 -0.0062 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9257 0.0972 0.5787 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9565 1.0424 -0.5463 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6374 1.0954 1.2438 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
2 13 2 0 0 0 0
3 20 1 0 0 0 0
3 21 1 0 0 0 0
4 5 1 0 0 0 0
4 11 1 0 0 0 0
4 13 1 0 0 0 0
5 6 1 0 0 0 0
5 10 2 0 0 0 0
6 7 1 0 0 0 0
6 12 2 0 0 0 0
7 8 1 0 0 0 0
7 22 1 0 0 0 0
7 23 1 0 0 0 0
8 9 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 10 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
11 14 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 13 1 0 0 0 0
12 30 1 0 0 0 0
14 15 1 0 0 0 0
14 31 1 0 0 0 0
14 32 1 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
16 18 1 0 0 0 0
16 33 1 0 0 0 0
17 19 2 0 0 0 0
17 34 1 0 0 0 0
18 20 2 0 0 0 0
18 35 1 0 0 0 0
19 20 1 0 0 0 0
19 36 1 0 0 0 0
21 37 1 0 0 0 0
21 38 1 0 0 0 0
21 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
7-bromo-1-[2-(4-methoxyphenyl)ethyl]-5,6-dihydro-4H-indol-2-one
4.2 InChl
InChI=1S/C17H18BrNO2/c1-21-14-7-5-12(6-8-14)9-10-19-16(20)11-13-3-2-4-15(18)17(13)19/h5-8,11H,2-4,9-10H2,1H3
4.3 InChlKey
WNUFTSFNJSZDQY-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC=C(C=C1)CCN2C(=O)C=C3C2=C(CCC3)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
