3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 45 0 0 0 0 0 0 0999 V2000
-0.6147 -4.2163 -1.3504 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.7502 2.7036 -0.0169 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9864 -1.5833 0.2056 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0318 -3.1554 0.3068 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3438 -0.1316 -0.4495 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4682 1.9134 0.6004 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4160 -1.4469 0.2151 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5894 0.8750 0.1060 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3074 -0.3265 0.1682 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8178 0.5184 0.1135 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9330 -0.9703 0.1833 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6958 -0.3030 0.1769 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2239 2.1066 0.0513 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8792 1.3272 0.0682 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3472 0.9347 0.1224 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6178 2.1298 0.0598 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8589 -2.7817 0.2810 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2762 0.8437 0.0823 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2372 -3.8186 0.3216 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8014 0.9828 0.1297 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9425 0.6732 1.2959 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9281 0.5588 -1.1175 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2611 0.2177 1.3095 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2466 0.1033 -1.1038 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6886 3.1141 -1.3669 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9131 -0.0669 0.1097 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7727 -0.2017 -0.5023 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2740 -1.2160 0.2399 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6890 3.0467 0.0185 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1278 3.0894 0.0177 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1221 -3.5338 0.8875 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1603 -4.7213 0.7979 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4475 0.8912 2.2389 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4220 0.6787 -2.0722 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7799 0.0847 2.2544 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7537 -0.1204 -2.0378 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3187 4.1440 -1.3906 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6870 3.1167 -1.8160 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0110 2.5031 -1.9743 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9394 -0.4220 0.1204 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0499 -1.1408 -0.9885 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1883 -0.1925 0.5096 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1695 0.6309 -1.0909 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
2 14 1 0 0 0 0
2 25 1 0 0 0 0
3 11 2 0 0 0 0
4 17 2 0 0 0 0
5 20 1 0 0 0 0
5 27 1 0 0 0 0
6 20 2 0 0 0 0
7 9 1 0 0 0 0
7 11 1 0 0 0 0
7 17 1 0 0 0 0
8 9 2 0 0 0 0
8 10 1 0 0 0 0
8 13 1 0 0 0 0
9 12 1 0 0 0 0
10 11 1 0 0 0 0
10 14 2 0 0 0 0
12 15 2 0 0 0 0
12 28 1 0 0 0 0
13 16 2 0 0 0 0
13 29 1 0 0 0 0
14 18 1 0 0 0 0
15 16 1 0 0 0 0
15 20 1 0 0 0 0
16 30 1 0 0 0 0
17 19 1 0 0 0 0
18 21 2 0 0 0 0
18 22 1 0 0 0 0
19 31 1 0 0 0 0
19 32 1 0 0 0 0
21 23 1 0 0 0 0
21 33 1 0 0 0 0
22 24 2 0 0 0 0
22 34 1 0 0 0 0
23 26 2 0 0 0 0
23 35 1 0 0 0 0
24 26 1 0 0 0 0
24 36 1 0 0 0 0
25 37 1 0 0 0 0
25 38 1 0 0 0 0
25 39 1 0 0 0 0
26 40 1 0 0 0 0
27 41 1 0 0 0 0
27 42 1 0 0 0 0
27 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (3E)-1-(2-chloroacetyl)-3-[methoxy(phenyl)methylidene]-2-oxoindole-6-carboxylate
4.2 InChl
InChI=1S/C20H16ClNO5/c1-26-18(12-6-4-3-5-7-12)17-14-9-8-13(20(25)27-2)10-15(14)22(19(17)24)16(23)11-21/h3-10H,11H2,1-2H3/b18-17+
4.3 InChlKey
SGESEGRPYLHYDV-ISLYRVAYSA-N
4.4 Canonical SMILES
COC(=C1C2=C(C=C(C=C2)C(=O)OC)N(C1=O)C(=O)CCl)C3=CC=CC=C3
4.5 lsomeric SMILES
CO/C(=C/1\C2=C(C=C(C=C2)C(=O)OC)N(C1=O)C(=O)CCl)/C3=CC=CC=C3
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
