3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 61 0 1 0 0 0 0 0999 V2000
2.8276 0.4501 1.6210 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8494 -2.5647 1.1534 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9620 -1.9202 -1.3722 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2308 -0.2242 -0.5825 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2857 -1.4973 1.9049 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5310 1.9346 1.9262 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0641 3.1260 1.0835 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7319 -1.0415 -0.3319 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.5970 1.2284 -0.7375 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3723 1.9008 -0.1843 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8558 -0.1566 -0.1278 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0680 1.7892 -0.7026 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2540 2.5743 0.1167 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3586 2.7178 0.9042 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9088 -1.2286 -0.1518 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2491 -0.6332 0.9258 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4813 1.1038 -1.7849 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2213 -0.7058 -0.5515 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9982 -1.0586 1.3806 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1230 2.7089 -0.0931 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3697 -2.1200 0.7420 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1306 -0.7518 -0.7080 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7783 0.3740 0.1562 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2494 -2.2993 -0.7776 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0401 -1.6389 0.7101 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9131 -2.5139 0.2040 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9948 -2.7400 -0.3362 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1050 1.2290 -2.0069 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6829 2.0197 -1.1727 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9694 -1.2316 -1.6217 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0636 0.9935 1.2980 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3382 -0.3840 2.5389 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0308 0.9030 -0.1943 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2166 -0.7049 -1.9707 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7470 0.3618 -1.2573 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4683 1.8752 -0.5683 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5022 1.1430 -1.8285 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0266 -0.0600 0.9515 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1389 3.0520 1.5736 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7480 3.7424 1.8193 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4823 -1.2684 -1.2902 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0792 0.4844 -2.4471 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7380 3.3219 0.5571 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6893 -2.8222 -1.6221 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5745 -2.1556 -0.7759 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3057 -3.5286 0.0781 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5240 -3.5786 -0.8432 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3537 0.7009 -2.8386 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7503 2.1008 -1.3619 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6029 -2.0656 -2.2140 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7994 -0.7147 3.4750 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7336 -0.5923 2.5970 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4314 0.7047 2.4640 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4637 1.7377 0.3509 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7707 -1.1319 -2.8017 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7155 0.7717 -1.5275 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8090 -2.2672 -1.7250 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 31 1 0 0 0 0
2 21 1 0 0 0 0
2 26 1 0 0 0 0
3 22 1 0 0 0 0
3 57 1 0 0 0 0
4 22 2 0 0 0 0
5 25 2 0 0 0 0
6 31 2 0 0 0 0
7 13 1 0 0 0 0
7 14 1 0 0 0 0
7 40 1 0 0 0 0
8 11 1 0 0 0 0
8 25 1 0 0 0 0
8 41 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 36 1 0 0 0 0
9 37 1 0 0 0 0
10 12 1 0 0 0 0
10 14 2 0 0 0 0
11 22 1 0 0 0 0
11 38 1 0 0 0 0
12 13 1 0 0 0 0
12 17 2 0 0 0 0
13 20 2 0 0 0 0
14 39 1 0 0 0 0
15 16 2 0 0 0 0
15 18 1 0 0 0 0
15 24 1 0 0 0 0
16 19 1 0 0 0 0
17 28 1 0 0 0 0
17 42 1 0 0 0 0
18 23 1 0 0 0 0
18 30 2 0 0 0 0
19 21 2 0 0 0 0
19 32 1 0 0 0 0
20 29 1 0 0 0 0
20 43 1 0 0 0 0
21 27 1 0 0 0 0
23 31 1 0 0 0 0
23 33 2 0 0 0 0
24 27 2 0 0 0 0
24 44 1 0 0 0 0
25 26 1 0 0 0 0
26 45 1 0 0 0 0
26 46 1 0 0 0 0
27 47 1 0 0 0 0
28 29 2 0 0 0 0
28 48 1 0 0 0 0
29 49 1 0 0 0 0
30 34 1 0 0 0 0
30 50 1 0 0 0 0
32 51 1 0 0 0 0
32 52 1 0 0 0 0
32 53 1 0 0 0 0
33 35 1 0 0 0 0
33 54 1 0 0 0 0
34 35 2 0 0 0 0
34 55 1 0 0 0 0
35 56 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-(4-methyl-6-oxobenzo[c]chromen-3-yl)oxyacetyl]amino]propanoic acid
4.2 InChl
InChI=1S/C27H22N2O6/c1-15-23(11-10-19-18-7-2-3-8-20(18)27(33)35-25(15)19)34-14-24(30)29-22(26(31)32)12-16-13-28-21-9-5-4-6-17(16)21/h2-11,13,22,28H,12,14H2,1H3,(H,29,30)(H,31,32)/t22-/m0/s1
4.3 InChlKey
KPSVCBXPHRRKCB-QFIPXVFZSA-N
4.4 Canonical SMILES
CC1=C(C=CC2=C1OC(=O)C3=CC=CC=C23)OCC(=O)N[C@@H](CC4=CNC5=CC=CC=C54)C(=O)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
