3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 45 0 1 0 0 0 0 0999 V2000
0.1466 2.6384 -0.5363 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7016 0.4901 -2.5425 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1159 0.6607 -1.3232 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6967 -0.3438 -0.5692 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6597 0.8651 -0.4308 N 0 0 0 0 0 0 0 0 0 0 0 0
5.0787 -1.4057 -1.0388 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0284 1.2573 -0.3272 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4374 0.8286 -0.3370 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5240 0.8278 1.0059 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8091 0.4374 -1.3258 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5357 -0.1161 0.8054 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9159 -0.5084 -0.2079 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5377 1.6486 -0.4725 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3100 -0.4567 -0.2700 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1958 1.2472 2.2857 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6704 -1.2615 -1.1116 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2277 -0.6816 1.8627 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2904 -1.7603 -0.0436 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6375 3.1117 -0.6391 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8846 0.6862 3.3641 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8902 -0.2720 3.1541 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1131 -1.5989 -0.1756 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0809 -2.9113 0.0522 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0045 -0.5532 -1.1660 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4705 -2.8295 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5763 1.9903 2.4539 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6095 1.2027 -0.5066 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7094 -2.1753 -0.5115 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3896 -1.5272 -2.1364 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0124 -1.4145 1.7155 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9993 2.9095 -0.1558 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2198 -1.8938 0.0034 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6812 3.4404 -0.6937 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1775 3.6329 0.2066 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1470 3.4332 -1.5634 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6420 0.9952 4.3774 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4140 -0.6943 4.0075 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1949 -1.5362 -0.2264 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6043 -3.8802 0.1765 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0651 -3.7362 0.0630 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0298 -1.0529 -1.0632 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9675 -2.4073 -0.9188 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 31 1 0 0 0 0
2 10 2 0 0 0 0
3 24 2 0 0 0 0
4 10 1 0 0 0 0
4 11 1 0 0 0 0
4 16 1 0 0 0 0
5 13 1 0 0 0 0
5 14 1 0 0 0 0
5 27 1 0 0 0 0
6 24 1 0 0 0 0
6 41 1 0 0 0 0
6 42 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
8 12 1 0 0 0 0
8 13 2 0 0 0 0
9 11 1 0 0 0 0
9 15 2 0 0 0 0
11 17 2 0 0 0 0
12 14 1 0 0 0 0
12 18 2 0 0 0 0
13 19 1 0 0 0 0
14 22 2 0 0 0 0
15 20 1 0 0 0 0
15 26 1 0 0 0 0
16 24 1 0 0 0 0
16 28 1 0 0 0 0
16 29 1 0 0 0 0
17 21 1 0 0 0 0
17 30 1 0 0 0 0
18 23 1 0 0 0 0
18 32 1 0 0 0 0
19 33 1 0 0 0 0
19 34 1 0 0 0 0
19 35 1 0 0 0 0
20 21 2 0 0 0 0
20 36 1 0 0 0 0
21 37 1 0 0 0 0
22 25 1 0 0 0 0
22 38 1 0 0 0 0
23 25 2 0 0 0 0
23 39 1 0 0 0 0
25 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[3-hydroxy-3-(2-methyl-1H-indol-3-yl)-2-oxoindol-1-yl]acetamide
4.2 InChl
InChI=1S/C19H17N3O3/c1-11-17(12-6-2-4-8-14(12)21-11)19(25)13-7-3-5-9-15(13)22(18(19)24)10-16(20)23/h2-9,21,25H,10H2,1H3,(H2,20,23)
4.3 InChlKey
ODDLWHYDLOXQLW-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C2=CC=CC=C2N1)C3(C4=CC=CC=C4N(C3=O)CC(=O)N)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
