3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
70 74 0 1 0 0 0 0 0999 V2000
1.8591 3.1869 -1.0445 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5935 1.4822 -0.2589 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2023 -1.2933 -2.9188 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4061 -1.0632 -2.4708 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5400 2.9179 -0.8990 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9136 4.0726 1.7622 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4952 -1.0008 1.1705 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3239 -3.3770 0.0641 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5093 -3.4248 -1.6346 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2799 -3.4226 1.0747 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4425 0.6335 -1.3259 N 0 0 0 0 0 0 0 0 0 0 0 0
6.3134 -0.0216 0.1354 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6658 -1.2805 0.6393 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8620 0.3679 -1.2793 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4457 -1.3741 1.3655 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2267 -2.7285 1.6262 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1548 -2.5561 0.4761 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5036 -0.4336 1.8276 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1084 -3.1913 2.3286 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2450 -0.7238 -2.2679 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3801 -0.8819 2.5316 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1875 -2.2401 2.7771 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9017 1.8947 -1.1301 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3916 1.8782 -1.2356 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8834 3.4965 0.6213 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5586 2.3825 -0.1504 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6131 3.2743 -0.4987 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6440 2.0253 0.4715 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2596 3.3265 1.0700 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3118 2.2492 -0.7226 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9906 4.5203 0.8574 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2769 4.3983 0.2834 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8403 1.4539 0.6169 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2584 0.1634 0.0379 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5748 -1.0155 0.3354 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3585 0.1346 -0.8193 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9914 -2.2234 -0.2244 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0917 -2.2520 -1.0815 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7751 -1.0730 -1.3790 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7513 -1.1874 2.5599 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2391 -3.7279 -0.7917 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6419 -3.3664 -2.4996 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4032 -0.1549 0.1505 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0968 0.7990 0.8312 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3847 1.2793 -1.5934 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0463 -2.9273 -0.0101 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3906 -4.4267 1.1075 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8164 -0.1480 -1.4994 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6401 0.6295 1.6541 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9575 -4.2483 2.5201 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6508 -0.1608 2.8911 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3076 -2.5662 3.3259 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1149 1.5191 -2.2334 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0352 1.1779 -0.4694 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1002 1.3825 -1.3380 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2515 5.3829 1.4590 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0125 5.1829 0.4441 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6144 1.9642 1.1861 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4966 -1.9887 -3.5449 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9011 1.0456 -1.0608 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6366 -1.0193 -2.0355 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4289 -0.4171 2.9410 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1745 -2.1803 2.7417 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8010 -1.1107 3.0955 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8091 -4.6667 -0.4320 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4632 -2.9562 -0.7669 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5896 -3.8745 -1.8182 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5407 -3.0387 -1.9663 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4397 -2.7597 -3.3890 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8337 -4.3866 -2.8482 H 0 0 0 0 0 0 0 0 0 0 0 0
1 24 1 0 0 0 0
1 27 1 0 0 0 0
2 26 1 0 0 0 0
2 28 1 0 0 0 0
3 20 1 0 0 0 0
3 59 1 0 0 0 0
4 20 2 0 0 0 0
5 23 2 0 0 0 0
6 29 2 0 0 0 0
7 35 1 0 0 0 0
7 40 1 0 0 0 0
8 37 1 0 0 0 0
8 41 1 0 0 0 0
9 38 1 0 0 0 0
9 42 1 0 0 0 0
10 16 1 0 0 0 0
10 17 1 0 0 0 0
10 47 1 0 0 0 0
11 14 1 0 0 0 0
11 23 1 0 0 0 0
11 48 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 43 1 0 0 0 0
12 44 1 0 0 0 0
13 15 1 0 0 0 0
13 17 2 0 0 0 0
14 20 1 0 0 0 0
14 45 1 0 0 0 0
15 16 1 0 0 0 0
15 18 2 0 0 0 0
16 19 2 0 0 0 0
17 46 1 0 0 0 0
18 21 1 0 0 0 0
18 49 1 0 0 0 0
19 22 1 0 0 0 0
19 50 1 0 0 0 0
21 22 2 0 0 0 0
21 51 1 0 0 0 0
22 52 1 0 0 0 0
23 24 1 0 0 0 0
24 53 1 0 0 0 0
24 54 1 0 0 0 0
25 26 2 0 0 0 0
25 29 1 0 0 0 0
25 31 1 0 0 0 0
26 30 1 0 0 0 0
27 30 2 0 0 0 0
27 32 1 0 0 0 0
28 29 1 0 0 0 0
28 33 2 0 0 0 0
30 55 1 0 0 0 0
31 32 2 0 0 0 0
31 56 1 0 0 0 0
32 57 1 0 0 0 0
33 34 1 0 0 0 0
33 58 1 0 0 0 0
34 35 2 0 0 0 0
34 36 1 0 0 0 0
35 37 1 0 0 0 0
36 39 2 0 0 0 0
36 60 1 0 0 0 0
37 38 2 0 0 0 0
38 39 1 0 0 0 0
39 61 1 0 0 0 0
40 62 1 0 0 0 0
40 63 1 0 0 0 0
40 64 1 0 0 0 0
41 65 1 0 0 0 0
41 66 1 0 0 0 0
41 67 1 0 0 0 0
42 68 1 0 0 0 0
42 69 1 0 0 0 0
42 70 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-3-(1H-indol-3-yl)-2-[[2-[[(2Z)-3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]acetyl]amino]propanoic acid
4.2 InChl
InChI=1S/C31H28N2O9/c1-38-24-11-8-17(29(39-2)30(24)40-3)13-26-28(35)21-10-9-19(14-25(21)42-26)41-16-27(34)33-23(31(36)37)12-18-15-32-22-7-5-4-6-20(18)22/h4-11,13-15,23,32H,12,16H2,1-3H3,(H,33,34)(H,36,37)/b26-13-/t23-/m0/s1
4.3 InChlKey
HNGNQFQJPOBLJE-WTQOLCSMSA-N
4.4 Canonical SMILES
COC1=C(C(=C(C=C1)/C=C\2/C(=O)C3=C(O2)C=C(C=C3)OCC(=O)N[C@@H](CC4=CNC5=CC=CC=C54)C(=O)O)OC)OC
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
