3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 61 0 1 0 0 0 0 0999 V2000
-0.1532 0.4583 -3.1242 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.2356 -2.0823 -1.5690 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8394 -1.8287 0.8593 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9845 -2.4695 1.6288 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8960 -1.5121 -1.9345 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6437 -1.0513 1.0406 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0024 1.2150 2.5857 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7735 -1.7844 2.0469 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1114 -1.1718 0.3510 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4631 3.2412 -1.1481 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3406 0.8854 0.9151 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3459 1.7841 0.2360 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4004 -0.5225 0.3057 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9910 1.9255 0.5906 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4497 2.8549 -0.3002 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6233 2.5900 -0.8250 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1310 -2.2873 -0.4780 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1551 1.3644 1.5764 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4614 -1.6169 -0.7897 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4555 -1.3551 1.0195 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1088 3.2528 -0.2543 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3263 -0.0476 -0.7165 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1882 1.7530 1.6343 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6023 0.6078 -0.3633 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7013 2.6828 0.7321 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9890 -1.2444 -0.0915 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9182 -1.4080 -1.3047 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3043 -3.7847 -0.2798 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8029 -1.9294 -0.3682 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4266 0.0182 0.5289 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4207 0.4575 -1.6627 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2275 -0.2154 -1.9527 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8980 1.9311 -1.0253 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0515 -1.2563 1.2067 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7804 0.5457 0.9300 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3343 1.3508 0.8682 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0981 0.8184 1.9843 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7211 -0.4574 -0.7412 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5294 2.7678 -1.3870 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7023 -1.3530 1.2631 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3640 3.9087 -1.9005 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7351 -1.8487 0.4482 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5433 0.6404 2.2873 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2920 3.9750 -0.9575 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7467 2.9785 0.7832 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3466 -4.2696 -0.0673 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7026 -4.2534 -1.1871 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9955 -3.9990 0.5415 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5932 -2.8646 0.1425 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6322 1.3837 -2.1921 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7730 2.4413 -0.6172 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0691 1.7941 -2.0984 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0649 2.6292 -0.8847 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7119 1.0697 1.8886 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5036 -0.2710 1.0353 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2162 1.2229 0.1921 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6988 -2.9751 2.0719 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8981 1.5784 2.4770 H 0 0 0 0 0 0 0 0 0 0 0 0
1 32 1 0 0 0 0
2 17 1 0 0 0 0
2 27 1 0 0 0 0
3 26 1 0 0 0 0
3 34 1 0 0 0 0
4 20 1 0 0 0 0
4 57 1 0 0 0 0
5 19 2 0 0 0 0
6 20 2 0 0 0 0
7 23 1 0 0 0 0
7 58 1 0 0 0 0
8 34 2 0 0 0 0
9 13 1 0 0 0 0
9 19 1 0 0 0 0
9 40 1 0 0 0 0
10 15 1 0 0 0 0
10 16 1 0 0 0 0
10 41 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 36 1 0 0 0 0
11 37 1 0 0 0 0
12 14 1 0 0 0 0
12 16 2 0 0 0 0
13 20 1 0 0 0 0
13 38 1 0 0 0 0
14 15 2 0 0 0 0
14 18 1 0 0 0 0
15 21 1 0 0 0 0
16 39 1 0 0 0 0
17 19 1 0 0 0 0
17 28 1 0 0 0 0
17 42 1 0 0 0 0
18 23 2 0 0 0 0
18 43 1 0 0 0 0
21 25 2 0 0 0 0
21 44 1 0 0 0 0
22 24 1 0 0 0 0
22 26 1 0 0 0 0
22 31 2 0 0 0 0
23 25 1 0 0 0 0
24 30 2 0 0 0 0
24 33 1 0 0 0 0
25 45 1 0 0 0 0
26 29 2 0 0 0 0
27 29 1 0 0 0 0
27 32 2 0 0 0 0
28 46 1 0 0 0 0
28 47 1 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 35 1 0 0 0 0
31 32 1 0 0 0 0
31 50 1 0 0 0 0
33 51 1 0 0 0 0
33 52 1 0 0 0 0
33 53 1 0 0 0 0
35 54 1 0 0 0 0
35 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
2-[2-(6-chloro-3,4-dimethyl-2-oxochromen-7-yl)oxypropanoylamino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid
4.2 InChl
InChI=1S/C25H23ClN2O7/c1-11-12(2)25(33)35-21-9-22(18(26)8-16(11)21)34-13(3)23(30)28-20(24(31)32)6-14-10-27-19-5-4-15(29)7-17(14)19/h4-5,7-10,13,20,27,29H,6H2,1-3H3,(H,28,30)(H,31,32)
4.3 InChlKey
LXRUOIZEFNBILZ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C(=O)OC2=CC(=C(C=C12)Cl)OC(C)C(=O)NC(CC3=CNC4=C3C=C(C=C4)O)C(=O)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
