3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
60 63 0 0 0 0 0 0 0999 V2000
6.1935 2.5125 -0.6849 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7878 -1.7083 -0.5074 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7561 -1.0056 -0.9538 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1526 -1.7750 -0.3664 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3384 -3.7998 0.2691 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2524 -0.9917 -0.9051 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4660 0.3334 0.7737 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6192 0.1679 0.2137 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5126 -0.5544 0.6656 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1999 1.5184 0.0549 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8716 1.5886 0.4070 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1261 0.0045 1.2102 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3606 4.0658 -0.5084 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9767 2.6410 -0.3881 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8377 -0.5115 0.0157 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5639 -1.9276 0.9304 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9038 -1.8850 0.2767 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7831 -2.5802 0.7268 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3044 -0.7077 0.1512 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5330 4.8173 0.8079 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9873 4.8537 -1.6599 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1243 -1.0339 0.5407 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1582 -2.5935 0.0743 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1476 -1.5300 -0.6064 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9039 -1.2839 0.5396 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7706 -1.5954 -1.8526 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9064 -1.1682 -0.8072 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2832 -1.1030 0.4391 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1500 -1.4146 -1.9530 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8175 0.0560 -0.1973 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2147 1.3138 -0.2128 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9893 -0.1468 0.5315 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7836 2.3689 0.5007 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5584 0.9082 1.2449 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9553 2.1661 1.2296 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1754 2.4161 0.4346 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2056 -0.6280 2.1000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6183 0.9348 1.4856 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2942 3.9718 -0.7382 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6987 0.0470 -0.3353 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6963 -2.4767 1.2804 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8348 -3.6478 0.9292 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0840 5.8142 0.7517 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0554 4.2776 1.6324 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5924 4.9322 1.0625 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4890 5.8205 -1.7861 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8982 4.2993 -2.6003 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0524 5.0418 -1.4858 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5981 -0.0720 0.7734 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0981 -1.6760 1.4275 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9937 -2.2618 -0.5000 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4604 -1.2563 1.5305 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1863 -1.7866 -2.7484 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8515 -0.9412 1.3513 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6298 -1.4661 -2.9265 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3139 1.5054 -0.7897 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4628 -1.1246 0.5474 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3171 3.3496 0.4848 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4709 0.7504 1.8124 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3990 2.9877 1.7842 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 2 0 0 0 0
2 22 1 0 0 0 0
2 24 1 0 0 0 0
3 19 2 0 0 0 0
4 23 1 0 0 0 0
4 51 1 0 0 0 0
5 23 2 0 0 0 0
6 27 1 0 0 0 0
6 30 1 0 0 0 0
7 9 1 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
8 9 2 0 0 0 0
8 10 1 0 0 0 0
8 15 1 0 0 0 0
9 16 1 0 0 0 0
10 11 2 0 0 0 0
10 14 1 0 0 0 0
11 36 1 0 0 0 0
12 19 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 14 1 0 0 0 0
13 20 1 0 0 0 0
13 21 1 0 0 0 0
13 39 1 0 0 0 0
15 17 2 0 0 0 0
15 40 1 0 0 0 0
16 18 2 0 0 0 0
16 41 1 0 0 0 0
17 18 1 0 0 0 0
17 23 1 0 0 0 0
18 42 1 0 0 0 0
19 22 1 0 0 0 0
20 43 1 0 0 0 0
20 44 1 0 0 0 0
20 45 1 0 0 0 0
21 46 1 0 0 0 0
21 47 1 0 0 0 0
21 48 1 0 0 0 0
22 49 1 0 0 0 0
22 50 1 0 0 0 0
24 25 2 0 0 0 0
24 26 1 0 0 0 0
25 28 1 0 0 0 0
25 52 1 0 0 0 0
26 29 2 0 0 0 0
26 53 1 0 0 0 0
27 28 2 0 0 0 0
27 29 1 0 0 0 0
28 54 1 0 0 0 0
29 55 1 0 0 0 0
30 31 2 0 0 0 0
30 32 1 0 0 0 0
31 33 1 0 0 0 0
31 56 1 0 0 0 0
32 34 2 0 0 0 0
32 57 1 0 0 0 0
33 35 2 0 0 0 0
33 58 1 0 0 0 0
34 35 1 0 0 0 0
34 59 1 0 0 0 0
35 60 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-(2-methylpropanoyl)-1-[2-oxo-3-(4-phenoxyphenoxy)propyl]indole-5-carboxylic acid
4.2 InChl
InChI=1S/C28H25NO6/c1-18(2)27(31)25-16-29(26-13-8-19(28(32)33)14-24(25)26)15-20(30)17-34-21-9-11-23(12-10-21)35-22-6-4-3-5-7-22/h3-14,16,18H,15,17H2,1-2H3,(H,32,33)
4.3 InChlKey
HTOJZPHWNDZOPQ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)C(=O)C1=CN(C2=C1C=C(C=C2)C(=O)O)CC(=O)COC3=CC=C(C=C3)OC4=CC=CC=C4
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
