3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 39 0 1 0 0 0 0 0999 V2000
0.2129 -0.6426 2.5935 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-4.0553 -2.4675 -1.6239 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-2.1400 1.7614 2.0448 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1861 2.8135 -0.5269 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3272 1.2096 -1.9148 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3971 -0.9174 -0.2290 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3011 0.4818 -0.7762 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7152 1.3172 0.7712 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7079 -0.1837 0.7120 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4013 1.9776 0.3677 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6580 -0.6147 -0.2124 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8108 1.6836 -0.2527 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9410 -1.1024 1.4058 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2396 1.2944 -0.8277 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8822 -1.9497 -0.4835 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1482 -2.4615 1.1496 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1104 -2.8812 0.2129 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6031 0.7083 -0.6682 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5032 1.2725 0.2359 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9781 -0.4020 -1.4246 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7782 0.7264 0.3835 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2530 -0.9481 -1.2772 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1531 -0.3839 -0.3731 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2665 -0.2915 0.7133 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2553 1.9802 1.2402 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5419 3.0359 0.1143 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0339 0.4061 -1.4716 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1263 2.7338 2.0446 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5707 -3.2178 1.6769 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2433 -3.9471 0.0420 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2661 2.1612 0.8121 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2877 -0.8578 -2.1295 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4304 1.2190 1.0965 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5390 -1.8140 -1.8680 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2106 -0.8459 0.6999 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8708 -0.3586 1.7324 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4972 0.7396 0.4246 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
2 15 1 0 0 0 0
3 8 1 0 0 0 0
3 28 1 0 0 0 0
4 12 2 0 0 0 0
5 14 2 0 0 0 0
6 23 1 0 0 0 0
6 24 1 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
7 27 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 1 0 0 0 0
9 13 2 0 0 0 0
10 14 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
11 15 2 0 0 0 0
13 16 1 0 0 0 0
14 18 1 0 0 0 0
15 17 1 0 0 0 0
16 17 2 0 0 0 0
16 29 1 0 0 0 0
17 30 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
19 21 1 0 0 0 0
19 31 1 0 0 0 0
20 22 2 0 0 0 0
20 32 1 0 0 0 0
21 23 2 0 0 0 0
21 33 1 0 0 0 0
22 23 1 0 0 0 0
22 34 1 0 0 0 0
24 35 1 0 0 0 0
24 36 1 0 0 0 0
24 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4,7-dichloro-3-hydroxy-3-[2-(4-methoxyphenyl)-2-oxoethyl]-1H-indol-2-one
4.2 InChl
InChI=1S/C17H13Cl2NO4/c1-24-10-4-2-9(3-5-10)13(21)8-17(23)14-11(18)6-7-12(19)15(14)20-16(17)22/h2-7,23H,8H2,1H3,(H,20,22)
4.3 InChlKey
HLXSCTYHLQHQDJ-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC=C(C=C1)C(=O)CC2(C3=C(C=CC(=C3NC2=O)Cl)Cl)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
