3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
62 64 0 1 0 0 0 0 0999 V2000
-4.7670 -0.2603 0.6533 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.4954 1.0510 -1.2225 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6081 -0.1371 -0.5220 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3644 -0.3541 1.9715 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2197 -1.9639 -0.8119 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9445 0.7048 1.0442 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9737 -3.4189 -0.6232 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6172 0.9914 0.6578 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7440 1.1961 -0.5190 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9701 2.5918 -1.1077 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6903 3.7473 -0.1374 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9940 5.0984 -0.7877 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3131 0.9451 -0.0983 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7476 -1.6897 0.4466 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7562 6.2476 0.1788 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5822 0.4092 -0.3599 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9925 0.1135 -0.0732 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9250 1.2224 0.3179 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8546 0.8346 -0.9375 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7387 -0.6423 -0.7210 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9515 1.4256 1.8282 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3867 -0.4484 -1.0099 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0269 1.6941 -0.2928 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2420 -2.3528 1.5648 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4496 -2.1550 -0.8342 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6733 1.9043 -0.5796 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4223 -1.1528 -0.1674 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1406 -3.9467 0.1215 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4386 -3.4813 1.4022 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6461 -3.2835 -0.9968 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5449 -2.2728 -0.5474 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9176 2.5347 2.2148 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2804 -5.1526 -0.0522 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9862 0.4705 -1.2994 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3459 2.7204 -2.0007 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0129 2.6623 -1.4441 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6414 3.7223 0.1803 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3053 3.6406 0.7635 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3241 1.4196 1.5443 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0369 5.1245 -1.1245 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3628 5.2349 -1.6735 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7141 6.2692 0.5134 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9769 7.2033 -0.3070 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3988 6.1585 1.0605 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9416 0.9652 -0.0131 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7013 2.1561 -0.2093 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9516 1.6818 2.1981 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2529 0.4997 2.3332 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7568 -1.2890 -1.2876 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6156 2.5611 -0.0086 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4551 -2.0036 2.5711 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8385 -1.6616 -1.7202 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2636 2.9093 -0.5190 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4578 -1.4061 0.0397 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0504 -3.9891 2.2812 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4232 -3.6383 -1.9995 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6262 3.4859 1.7580 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9252 2.6686 3.3011 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9373 2.2971 1.8952 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5657 -5.2509 0.7720 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6959 -5.0903 -0.9765 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9000 -6.0541 -0.0883 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 2 0 0 0 0
1 4 2 0 0 0 0
1 8 1 0 0 0 0
1 14 1 0 0 0 0
2 13 1 0 0 0 0
2 19 1 0 0 0 0
5 20 1 0 0 0 0
5 31 1 0 0 0 0
6 13 2 0 0 0 0
7 31 2 0 0 0 0
8 9 1 0 0 0 0
8 39 1 0 0 0 0
9 10 1 0 0 0 0
9 13 1 0 0 0 0
9 34 1 0 0 0 0
10 11 1 0 0 0 0
10 35 1 0 0 0 0
10 36 1 0 0 0 0
11 12 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
12 15 1 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
14 24 2 0 0 0 0
14 25 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
15 44 1 0 0 0 0
16 17 1 0 0 0 0
16 20 2 0 0 0 0
16 23 1 0 0 0 0
17 18 1 0 0 0 0
17 27 2 0 0 0 0
18 21 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
19 22 2 0 0 0 0
19 26 1 0 0 0 0
20 22 1 0 0 0 0
21 32 1 0 0 0 0
21 47 1 0 0 0 0
21 48 1 0 0 0 0
22 49 1 0 0 0 0
23 26 2 0 0 0 0
23 50 1 0 0 0 0
24 29 1 0 0 0 0
24 51 1 0 0 0 0
25 30 2 0 0 0 0
25 52 1 0 0 0 0
26 53 1 0 0 0 0
27 31 1 0 0 0 0
27 54 1 0 0 0 0
28 29 2 0 0 0 0
28 30 1 0 0 0 0
28 33 1 0 0 0 0
29 55 1 0 0 0 0
30 56 1 0 0 0 0
32 57 1 0 0 0 0
32 58 1 0 0 0 0
32 59 1 0 0 0 0
33 60 1 0 0 0 0
33 61 1 0 0 0 0
33 62 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2-oxo-4-propylchromen-7-yl) (2S)-2-[(4-methylphenyl)sulfonylamino]hexanoate
4.2 InChl
InChI=1S/C25H29NO6S/c1-4-6-8-22(26-33(29,30)20-12-9-17(3)10-13-20)25(28)31-19-11-14-21-18(7-5-2)15-24(27)32-23(21)16-19/h9-16,22,26H,4-8H2,1-3H3/t22-/m0/s1
4.3 InChlKey
ODMHWMQBMGIMAY-QFIPXVFZSA-N
4.4 Canonical SMILES
CCCC[C@@H](C(=O)OC1=CC2=C(C=C1)C(=CC(=O)O2)CCC)NS(=O)(=O)C3=CC=C(C=C3)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
