3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
73 77 0 1 0 0 0 0 0999 V2000
-4.8131 1.6775 2.4096 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.6280 -0.1378 1.1867 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5898 1.6983 0.0555 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5841 3.2040 -0.0710 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3676 0.7715 -2.0783 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0676 -2.2777 -4.3392 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2245 -3.9657 2.7112 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1308 -1.4776 3.2229 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.9679 0.6686 0.0346 N 0 0 0 0 0 0 0 0 0 0 0 0
6.1060 1.8750 -2.1682 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6024 -1.3122 1.8472 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0130 -0.0563 1.2653 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2559 -2.5601 1.0176 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7233 1.0197 0.8665 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5366 2.0882 0.2314 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0743 0.9211 0.6772 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0002 2.1963 0.3077 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6212 3.0079 -0.3390 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2332 3.1373 -0.2788 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2352 1.8376 0.1078 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4626 0.7933 0.6163 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7398 -2.4852 -0.4121 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4355 4.1337 -0.8864 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1247 1.0621 0.9631 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5852 1.0293 -1.0924 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9167 -1.9425 -1.3988 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0091 -2.9582 -0.7452 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0444 -0.4186 -1.3081 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8585 5.1218 0.1964 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0695 1.1376 -1.1436 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5593 -1.3651 -0.2356 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3627 -1.8729 -2.7186 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4552 -2.8886 -2.0649 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2570 0.8638 0.4906 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6319 -2.3460 -3.0516 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3741 1.4013 1.7552 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3320 -1.5825 0.9052 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3379 -2.0220 -0.3861 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3779 0.4889 -0.3941 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8835 -2.4564 1.8954 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8895 -2.8960 0.6040 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6622 -3.1133 1.7447 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6954 -1.2576 1.8957 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1723 -2.7451 1.0185 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6942 -3.4515 1.4884 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2403 4.0521 -0.6263 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9414 -0.1175 0.9666 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3223 3.7665 -1.4137 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8558 4.6691 -1.6496 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5216 -0.7398 3.8086 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4839 -2.3546 3.6042 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9509 1.4029 -0.1288 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1415 -0.4620 -1.3477 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7030 -0.7910 -2.2844 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9198 -1.5831 -1.1610 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6609 -3.3796 0.0155 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9881 5.5571 0.6990 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4401 5.9380 -0.2435 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4780 4.6345 0.9569 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7107 -1.4504 -3.4783 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4456 -3.2571 -2.3178 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2701 1.6387 2.3111 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8710 2.8491 -1.9799 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1241 1.8265 -2.1778 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2841 -1.0747 1.0348 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7277 -1.8705 -1.2721 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3006 0.3290 0.1729 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1511 -0.4369 -0.9328 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5594 1.2782 -1.1301 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4894 -2.6210 2.7821 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9365 -3.4020 0.4742 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3717 -1.8745 -4.8863 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3632 -4.3299 2.4435 H 0 0 0 0 0 0 0 0 0 0 0 0
1 24 1 0 0 0 0
1 36 1 0 0 0 0
2 12 1 0 0 0 0
2 16 1 0 0 0 0
3 20 1 0 0 0 0
3 30 1 0 0 0 0
4 17 2 0 0 0 0
5 30 2 0 0 0 0
6 35 1 0 0 0 0
6 72 1 0 0 0 0
7 42 1 0 0 0 0
7 73 1 0 0 0 0
8 11 1 0 0 0 0
8 50 1 0 0 0 0
8 51 1 0 0 0 0
9 24 2 0 0 0 0
9 34 1 0 0 0 0
10 25 1 0 0 0 0
10 63 1 0 0 0 0
10 64 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 43 1 0 0 0 0
12 14 2 0 0 0 0
13 22 1 0 0 0 0
13 44 1 0 0 0 0
13 45 1 0 0 0 0
14 17 1 0 0 0 0
14 24 1 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
15 19 1 0 0 0 0
16 21 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
18 23 1 0 0 0 0
19 46 1 0 0 0 0
20 21 2 0 0 0 0
21 47 1 0 0 0 0
22 26 2 0 0 0 0
22 27 1 0 0 0 0
23 29 1 0 0 0 0
23 48 1 0 0 0 0
23 49 1 0 0 0 0
25 28 1 0 0 0 0
25 30 1 0 0 0 0
25 52 1 0 0 0 0
26 32 1 0 0 0 0
26 55 1 0 0 0 0
27 33 2 0 0 0 0
27 56 1 0 0 0 0
28 31 1 0 0 0 0
28 53 1 0 0 0 0
28 54 1 0 0 0 0
29 57 1 0 0 0 0
29 58 1 0 0 0 0
29 59 1 0 0 0 0
31 37 2 0 0 0 0
31 38 1 0 0 0 0
32 35 2 0 0 0 0
32 60 1 0 0 0 0
33 35 1 0 0 0 0
33 61 1 0 0 0 0
34 36 2 0 0 0 0
34 39 1 0 0 0 0
36 62 1 0 0 0 0
37 40 1 0 0 0 0
37 65 1 0 0 0 0
38 41 2 0 0 0 0
38 66 1 0 0 0 0
39 67 1 0 0 0 0
39 68 1 0 0 0 0
39 69 1 0 0 0 0
40 42 2 0 0 0 0
40 70 1 0 0 0 0
41 42 1 0 0 0 0
41 71 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[2-[(1R)-1-amino-2-(4-hydroxyphenyl)ethyl]-6-ethyl-3-(4-methyl-1,3-thiazol-2-yl)-4-oxochromen-7-yl] (2R)-2-amino-3-(4-hydroxyphenyl)propanoate
4.2 InChl
InChI=1S/C32H31N3O6S/c1-3-20-14-23-27(15-26(20)41-32(39)25(34)13-19-6-10-22(37)11-7-19)40-30(24(33)12-18-4-8-21(36)9-5-18)28(29(23)38)31-35-17(2)16-42-31/h4-11,14-16,24-25,36-37H,3,12-13,33-34H2,1-2H3/t24-,25-/m1/s1
4.3 InChlKey
ACHXXXBSHHVADS-JWQCQUIFSA-N
4.4 Canonical SMILES
CCC1=CC2=C(C=C1OC(=O)[C@@H](CC3=CC=C(C=C3)O)N)OC(=C(C2=O)C4=NC(=CS4)C)[C@@H](CC5=CC=C(C=C5)O)N
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
