3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
64 66 0 1 0 0 0 0 0999 V2000
8.5360 -0.0661 1.1902 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.6987 -0.9880 -0.0512 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7983 -1.9200 1.1215 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7103 -0.3036 1.1776 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1026 1.5499 -0.5796 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3571 -2.1047 -2.0667 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7746 -0.2696 -1.1180 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2420 -1.5715 0.0402 N 0 0 0 0 0 0 0 0 0 0 0 0
6.6398 0.5364 -0.4601 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0053 1.4718 -1.3203 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0039 0.5783 -0.6774 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5750 2.5046 -0.3375 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3884 -0.6146 -0.0690 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3491 0.9501 -0.6901 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3008 0.1206 -0.0907 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6351 3.3874 -0.9958 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7974 0.6277 1.2159 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9087 -1.0707 0.5171 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5633 -1.4403 0.5293 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7277 0.4927 -0.0879 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5683 -2.1588 -1.0893 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2250 4.3812 -0.0079 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6697 -0.4735 0.5519 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3634 1.9115 0.5099 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0005 -0.0001 0.5137 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1156 0.9034 2.6840 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0987 -1.7643 -1.1500 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1267 -1.5746 1.0957 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7063 -3.6727 -1.0485 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2886 -0.6762 -0.0677 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0809 -0.1954 0.5695 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9510 -0.6094 1.5561 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9288 0.6665 -0.2379 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8631 1.3917 -1.1267 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8203 0.8891 -1.7646 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5421 1.9950 -2.1676 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7647 3.1328 0.0538 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0172 1.9880 0.5242 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6474 1.8821 -1.1636 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4414 2.7604 -1.3946 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1975 3.9310 -1.8409 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2566 -2.3691 1.0040 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0281 -1.7752 -2.0073 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6590 3.8716 0.8573 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0119 4.9715 -0.4875 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4565 5.0714 0.3548 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3461 1.8494 -0.5809 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0495 2.7324 0.7499 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3593 2.2072 0.8315 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9461 0.0086 -0.5777 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1356 -1.0431 0.8229 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9176 0.5456 0.7661 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2385 1.3084 3.2018 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3813 -0.0240 3.2044 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9420 1.6126 2.7963 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9108 -1.8032 0.9721 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6974 -2.3532 1.5871 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2307 -4.0895 -0.1532 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7605 -3.9699 -1.0355 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2325 -4.1365 -1.9202 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7546 -1.1809 2.4527 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3377 2.2265 -0.6009 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6449 0.7244 -1.5036 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3302 1.8021 -1.9907 H 0 0 0 0 0 0 0 0 0 0 0 0
1 32 1 0 0 0 0
1 33 1 0 0 0 0
2 13 1 0 0 0 0
2 27 1 0 0 0 0
3 18 1 0 0 0 0
3 28 1 0 0 0 0
4 17 1 0 0 0 0
4 30 1 0 0 0 0
5 20 2 0 0 0 0
6 27 2 0 0 0 0
7 30 2 0 0 0 0
8 21 1 0 0 0 0
8 30 1 0 0 0 0
8 56 1 0 0 0 0
9 31 1 0 0 0 0
9 33 2 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 35 1 0 0 0 0
10 36 1 0 0 0 0
11 13 1 0 0 0 0
11 14 2 0 0 0 0
12 16 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 19 2 0 0 0 0
14 15 1 0 0 0 0
14 39 1 0 0 0 0
15 18 2 0 0 0 0
15 20 1 0 0 0 0
16 22 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
17 24 1 0 0 0 0
17 25 1 0 0 0 0
17 26 1 0 0 0 0
18 19 1 0 0 0 0
19 42 1 0 0 0 0
20 23 1 0 0 0 0
21 27 1 0 0 0 0
21 29 1 0 0 0 0
21 43 1 0 0 0 0
22 44 1 0 0 0 0
22 45 1 0 0 0 0
22 46 1 0 0 0 0
23 28 2 0 0 0 0
23 31 1 0 0 0 0
24 47 1 0 0 0 0
24 48 1 0 0 0 0
24 49 1 0 0 0 0
25 50 1 0 0 0 0
25 51 1 0 0 0 0
25 52 1 0 0 0 0
26 53 1 0 0 0 0
26 54 1 0 0 0 0
26 55 1 0 0 0 0
28 57 1 0 0 0 0
29 58 1 0 0 0 0
29 59 1 0 0 0 0
29 60 1 0 0 0 0
31 32 2 0 0 0 0
32 61 1 0 0 0 0
33 34 1 0 0 0 0
34 62 1 0 0 0 0
34 63 1 0 0 0 0
34 64 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[6-butyl-3-(2-methyl-1,3-thiazol-4-yl)-4-oxochromen-7-yl] (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
4.2 InChl
InChI=1S/C25H30N2O6S/c1-7-8-9-16-10-17-21(31-12-18(22(17)28)19-13-34-15(3)27-19)11-20(16)32-23(29)14(2)26-24(30)33-25(4,5)6/h10-14H,7-9H2,1-6H3,(H,26,30)/t14-/m1/s1
4.3 InChlKey
OVZBVOPROKRPOS-CQSZACIVSA-N
4.4 Canonical SMILES
CCCCC1=CC2=C(C=C1OC(=O)[C@@H](C)NC(=O)OC(C)(C)C)OC=C(C2=O)C3=CSC(=N3)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
