3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
63 66 0 1 0 0 0 0 0999 V2000
-5.5145 -0.5535 0.6645 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.3272 1.1800 -1.1256 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3640 -0.4401 -0.5057 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1011 -0.7589 1.9749 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5760 -1.5436 -0.8582 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7804 0.6925 1.1130 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2563 -0.1058 0.7369 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3780 -2.9367 -0.7609 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4680 0.7841 0.7336 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6151 1.1151 -0.4293 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9522 2.5155 -0.9496 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7642 3.6407 0.0769 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1752 4.9936 -0.5073 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1683 0.9584 -0.0175 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3848 -1.8853 0.3910 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0286 6.1093 0.5149 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7685 0.8239 -0.2880 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0003 1.0611 -0.8550 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1957 0.6154 -0.0139 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9987 -0.2654 -0.7029 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6340 -0.1678 -0.9870 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7487 -0.6673 -0.1747 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8268 -2.5600 1.4769 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0520 -2.2621 -0.9101 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1009 2.0535 -0.1639 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7331 2.1710 -0.4440 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0599 1.6433 0.4088 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6036 -3.9887 -0.0397 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9363 -3.6117 1.2615 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1614 -3.3137 -1.1255 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9162 -1.8121 -0.6154 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1089 -0.9083 0.0772 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9383 0.1281 0.4940 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4142 1.4033 0.6597 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6503 -5.1123 -0.2696 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0464 1.0047 1.1601 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7976 0.4117 -1.2453 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3390 2.7359 -1.8323 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9972 2.5194 -1.2865 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7163 3.6836 0.3959 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3678 3.4413 0.9697 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2090 1.1902 1.6408 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5578 5.2232 -1.3836 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2173 4.9530 -0.8454 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6611 5.9261 1.3894 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3252 7.0670 0.0759 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9912 6.1972 0.8531 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0752 -1.0433 -1.3066 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0658 -2.2786 2.4985 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4799 -1.7584 -1.7720 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6207 2.9532 0.1529 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2481 3.1381 -0.3374 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7023 2.6591 0.5542 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5079 -4.1296 2.1155 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9121 -3.5999 -2.1438 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5336 -1.9015 -0.0483 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9981 2.2593 0.9811 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1960 -6.0578 -0.3488 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0756 -4.9600 -1.1895 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9275 -5.1918 0.5494 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0934 1.7818 0.3896 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7055 1.3966 2.1244 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0675 0.6377 1.3069 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 9 1 0 0 0 0
1 15 1 0 0 0 0
2 14 1 0 0 0 0
2 18 1 0 0 0 0
5 20 1 0 0 0 0
5 31 1 0 0 0 0
6 14 2 0 0 0 0
7 33 1 0 0 0 0
7 36 1 0 0 0 0
8 31 2 0 0 0 0
9 10 1 0 0 0 0
9 42 1 0 0 0 0
10 11 1 0 0 0 0
10 14 1 0 0 0 0
10 37 1 0 0 0 0
11 12 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
12 13 1 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
13 16 1 0 0 0 0
13 43 1 0 0 0 0
13 44 1 0 0 0 0
15 23 2 0 0 0 0
15 24 1 0 0 0 0
16 45 1 0 0 0 0
16 46 1 0 0 0 0
16 47 1 0 0 0 0
17 19 1 0 0 0 0
17 20 2 0 0 0 0
17 25 1 0 0 0 0
18 21 2 0 0 0 0
18 26 1 0 0 0 0
19 22 2 0 0 0 0
19 27 1 0 0 0 0
20 21 1 0 0 0 0
21 48 1 0 0 0 0
22 31 1 0 0 0 0
22 32 1 0 0 0 0
23 29 1 0 0 0 0
23 49 1 0 0 0 0
24 30 2 0 0 0 0
24 50 1 0 0 0 0
25 26 2 0 0 0 0
25 51 1 0 0 0 0
26 52 1 0 0 0 0
27 34 2 0 0 0 0
27 53 1 0 0 0 0
28 29 2 0 0 0 0
28 30 1 0 0 0 0
28 35 1 0 0 0 0
29 54 1 0 0 0 0
30 55 1 0 0 0 0
32 33 2 0 0 0 0
32 56 1 0 0 0 0
33 34 1 0 0 0 0
34 57 1 0 0 0 0
35 58 1 0 0 0 0
35 59 1 0 0 0 0
35 60 1 0 0 0 0
36 61 1 0 0 0 0
36 62 1 0 0 0 0
36 63 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(8-methoxy-6-oxobenzo[c]chromen-3-yl) (2S)-2-[(4-methylphenyl)sulfonylamino]hexanoate
4.2 InChl
InChI=1S/C27H27NO7S/c1-4-5-6-24(28-36(31,32)20-11-7-17(2)8-12-20)27(30)34-19-10-14-22-21-13-9-18(33-3)15-23(21)26(29)35-25(22)16-19/h7-16,24,28H,4-6H2,1-3H3/t24-/m0/s1
4.3 InChlKey
RIFJSSDJTDTUSJ-DEOSSOPVSA-N
4.4 Canonical SMILES
CCCC[C@@H](C(=O)OC1=CC2=C(C=C1)C3=C(C=C(C=C3)OC)C(=O)O2)NS(=O)(=O)C4=CC=C(C=C4)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
