3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 52 0 0 0 0 0 0 0999 V2000
-0.3529 1.1646 -2.9214 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6078 -2.1273 -0.4064 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6063 -1.7812 0.9410 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6144 -3.4287 1.2666 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2276 -3.1773 -0.8994 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0894 3.1716 -1.7422 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0119 1.1446 -0.4532 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1819 2.4086 0.3903 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2275 0.2795 -0.4409 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2096 0.3710 -0.0844 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1725 1.7845 -1.8825 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1131 3.5402 -0.4208 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3650 2.5515 1.7585 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2289 4.8251 0.0734 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3003 -0.8312 -1.2805 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1093 -0.7185 0.7798 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2895 0.5826 0.4104 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4501 0.7385 -0.6047 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4850 3.8420 2.2843 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4183 4.9694 1.4480 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4366 -1.6402 -1.2687 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2512 -1.4418 1.1244 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4258 -0.2261 0.4222 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5920 0.0152 -0.2601 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4995 -1.3377 -0.4175 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4926 -1.0749 0.6046 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5487 -3.1866 0.5141 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8860 -2.8558 0.0808 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8111 -3.9941 0.4501 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1262 -3.5673 0.5341 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1728 3.8358 -2.5028 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3957 1.6927 2.4212 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1729 5.6929 -0.5738 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4853 -1.0962 -1.9485 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1731 -1.0215 1.2391 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3491 1.4407 1.0622 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5791 1.5940 -1.2605 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6260 3.9760 3.3535 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5123 5.9626 1.8787 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4869 -2.5054 -1.9242 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1685 -2.2849 1.8049 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2554 0.0195 1.0800 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5570 0.3095 -0.6637 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9319 -4.4109 -0.5528 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7513 -4.8185 1.1663 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6653 -3.3647 0.7115 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9788 -3.9588 1.5436 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3307 -4.4047 -0.1390 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9760 -2.8810 0.5068 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 2 0 0 0 0
2 25 1 0 0 0 0
2 27 1 0 0 0 0
3 26 1 0 0 0 0
3 28 1 0 0 0 0
4 27 2 0 0 0 0
5 28 2 0 0 0 0
6 11 1 0 0 0 0
6 12 1 0 0 0 0
6 31 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
7 11 1 0 0 0 0
8 12 1 0 0 0 0
8 13 2 0 0 0 0
9 15 2 0 0 0 0
9 17 1 0 0 0 0
10 16 2 0 0 0 0
10 18 1 0 0 0 0
12 14 2 0 0 0 0
13 19 1 0 0 0 0
13 32 1 0 0 0 0
14 20 1 0 0 0 0
14 33 1 0 0 0 0
15 21 1 0 0 0 0
15 34 1 0 0 0 0
16 22 1 0 0 0 0
16 35 1 0 0 0 0
17 23 2 0 0 0 0
17 36 1 0 0 0 0
18 24 2 0 0 0 0
18 37 1 0 0 0 0
19 20 2 0 0 0 0
19 38 1 0 0 0 0
20 39 1 0 0 0 0
21 25 2 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
23 25 1 0 0 0 0
23 42 1 0 0 0 0
24 26 1 0 0 0 0
24 43 1 0 0 0 0
27 29 1 0 0 0 0
28 30 1 0 0 0 0
29 44 1 0 0 0 0
29 45 1 0 0 0 0
29 46 1 0 0 0 0
30 47 1 0 0 0 0
30 48 1 0 0 0 0
30 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[4-[3-(4-acetyloxyphenyl)-2-oxo-1H-indol-3-yl]phenyl] acetate
4.2 InChl
InChI=1S/C24H19NO5/c1-15(26)29-19-11-7-17(8-12-19)24(18-9-13-20(14-10-18)30-16(2)27)21-5-3-4-6-22(21)25-23(24)28/h3-14H,1-2H3,(H,25,28)
4.3 InChlKey
PHPUXYRXPHEJDF-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=O)OC1=CC=C(C=C1)C2(C3=CC=CC=C3NC2=O)C4=CC=C(C=C4)OC(=O)C
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
