3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 53 0 0 0 0 0 0 0999 V2000
2.8423 -0.7976 0.6201 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3772 1.9127 0.6072 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9903 4.2146 -0.2076 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5659 -1.3033 -1.6360 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2954 0.1796 0.1123 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7311 -0.0313 1.0361 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4451 2.7206 -1.9105 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1239 1.1467 0.6926 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7948 -1.0350 1.1418 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4490 -0.4687 0.8540 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2258 0.9082 0.5725 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1529 -0.2006 1.2557 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8925 2.3974 0.5086 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5931 -1.2902 0.8918 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9520 -2.3870 1.4670 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8653 -0.5694 -0.0174 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1968 1.9076 0.2224 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4511 -2.6444 1.2155 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0224 3.2060 1.8034 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1971 -3.1823 1.4984 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3222 -1.5396 -0.8488 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0562 0.0652 -0.3436 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8640 3.0887 -0.6592 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5379 -1.3839 -0.4740 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9825 -1.8816 -2.0289 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7166 -0.2770 -1.5236 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1796 -1.2505 -2.3663 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8863 -0.7257 -0.6019 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8749 -0.7792 -1.8816 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5547 0.7134 1.7030 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3032 -0.9880 2.0029 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4869 3.0452 -0.2650 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9015 2.1832 0.1394 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9197 -2.8192 1.6979 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3194 -3.2959 1.2713 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0386 3.5229 2.1656 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6251 4.1029 1.6287 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5003 2.6239 2.5976 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1102 -4.2355 1.7534 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4060 -2.0704 -0.6390 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4841 0.8241 0.3052 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9742 -1.2166 -1.3982 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7031 -2.4527 -0.3047 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5663 -2.6409 -2.6846 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6489 0.2142 -1.7864 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6942 -1.5172 -3.2848 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3755 1.7496 -2.1984 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1883 3.4181 -2.6010 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5132 -0.9290 -1.0057 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8154 0.2824 -2.1403 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3056 -1.3226 -2.7268 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 24 1 0 0 0 0
2 17 2 0 0 0 0
3 23 2 0 0 0 0
4 28 1 0 0 0 0
4 29 1 0 0 0 0
5 28 2 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 12 1 0 0 0 0
7 23 1 0 0 0 0
7 47 1 0 0 0 0
7 48 1 0 0 0 0
8 11 2 0 0 0 0
8 13 1 0 0 0 0
9 10 2 0 0 0 0
9 15 1 0 0 0 0
10 11 1 0 0 0 0
10 14 1 0 0 0 0
11 17 1 0 0 0 0
12 16 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 19 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 18 2 0 0 0 0
15 20 2 0 0 0 0
15 34 1 0 0 0 0
16 21 2 0 0 0 0
16 22 1 0 0 0 0
17 23 1 0 0 0 0
18 20 1 0 0 0 0
18 35 1 0 0 0 0
19 36 1 0 0 0 0
19 37 1 0 0 0 0
19 38 1 0 0 0 0
20 39 1 0 0 0 0
21 25 1 0 0 0 0
21 40 1 0 0 0 0
22 26 2 0 0 0 0
22 41 1 0 0 0 0
24 28 1 0 0 0 0
24 42 1 0 0 0 0
24 43 1 0 0 0 0
25 27 2 0 0 0 0
25 44 1 0 0 0 0
26 27 1 0 0 0 0
26 45 1 0 0 0 0
27 46 1 0 0 0 0
29 49 1 0 0 0 0
29 50 1 0 0 0 0
29 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl 2-(1-benzyl-2-ethyl-3-oxamoylindol-4-yl)oxyacetate
4.2 InChl
InChI=1S/C22H22N2O5/c1-3-15-20(21(26)22(23)27)19-16(24(15)12-14-8-5-4-6-9-14)10-7-11-17(19)29-13-18(25)28-2/h4-11H,3,12-13H2,1-2H3,(H2,23,27)
4.3 InChlKey
VJYDOJXJUCJUHL-UHFFFAOYSA-N
4.4 Canonical SMILES
CCC1=C(C2=C(N1CC3=CC=CC=C3)C=CC=C2OCC(=O)OC)C(=O)C(=O)N
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
