3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 43 0 1 0 0 0 0 0999 V2000
5.5004 -3.0467 1.4395 Br 0 0 0 0 0 0 0 0 0 0 0 0
2.1389 1.7501 1.5510 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9962 2.6862 -1.0373 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4745 2.1699 1.4919 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8635 -2.3982 0.0146 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7472 -0.4838 -0.7007 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8348 1.3643 -1.6618 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8547 0.9136 0.4469 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0294 0.0175 0.1666 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5526 0.1558 0.6593 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5610 0.3291 -1.0834 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7951 1.7866 -0.8252 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5918 -0.9843 0.9365 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6182 1.0866 0.9295 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6523 -0.3296 -1.6136 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9831 0.6651 0.4965 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6984 -1.6674 0.4222 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2236 -1.3428 -0.8421 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2780 -0.6786 0.4614 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8932 1.6367 0.1481 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5532 -1.0725 0.0558 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1682 1.2428 -0.2578 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4984 -0.1117 -0.3038 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6102 -3.0854 -1.2092 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7414 -0.6034 0.3150 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6330 -0.5075 1.5294 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3410 -0.4550 -0.2266 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0458 1.7582 -2.5710 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1801 -1.2254 1.9113 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0554 -0.0766 -2.5874 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0782 2.0007 1.5271 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0846 -1.8785 -1.2353 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5618 -1.4396 0.7555 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6475 2.6939 0.1738 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8990 1.9965 -0.5384 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5428 -3.0582 -1.4502 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1915 -2.6454 -2.0258 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9145 -4.1283 -1.0858 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9011 0.3596 0.8103 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4524 -1.3611 1.0501 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6777 -0.9134 -0.1570 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
2 8 1 0 0 0 0
2 31 1 0 0 0 0
3 12 2 0 0 0 0
4 14 2 0 0 0 0
5 21 1 0 0 0 0
5 24 1 0 0 0 0
6 23 1 0 0 0 0
6 25 1 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
7 28 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 12 1 0 0 0 0
9 11 2 0 0 0 0
9 13 1 0 0 0 0
10 14 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
11 15 1 0 0 0 0
13 17 2 0 0 0 0
13 29 1 0 0 0 0
14 16 1 0 0 0 0
15 18 2 0 0 0 0
15 30 1 0 0 0 0
16 19 2 0 0 0 0
16 20 1 0 0 0 0
17 18 1 0 0 0 0
18 32 1 0 0 0 0
19 21 1 0 0 0 0
19 33 1 0 0 0 0
20 22 2 0 0 0 0
20 34 1 0 0 0 0
21 23 2 0 0 0 0
22 23 1 0 0 0 0
22 35 1 0 0 0 0
24 36 1 0 0 0 0
24 37 1 0 0 0 0
24 38 1 0 0 0 0
25 39 1 0 0 0 0
25 40 1 0 0 0 0
25 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3R)-5-bromo-3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-1H-indol-2-one
4.2 InChl
InChI=1S/C18H16BrNO5/c1-24-15-6-3-10(7-16(15)25-2)14(21)9-18(23)12-8-11(19)4-5-13(12)20-17(18)22/h3-8,23H,9H2,1-2H3,(H,20,22)/t18-/m1/s1
4.3 InChlKey
HVIMPSAVGIWBBB-GOSISDBHSA-N
4.4 Canonical SMILES
COC1=C(C=C(C=C1)C(=O)C[C@]2(C3=C(C=CC(=C3)Br)NC2=O)O)OC
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
