3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 47 0 1 0 0 0 0 0999 V2000
-5.7645 -1.7530 -0.1022 S 0 0 0 0 0 0 0 0 0 0 0 0
-6.2502 1.1808 -1.4061 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8539 -2.8048 0.3001 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1759 -1.9947 -0.3192 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0571 1.7492 0.9475 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4845 2.5120 0.4539 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4897 -1.5328 0.5729 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0872 -3.1394 0.4360 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2786 0.3294 0.5720 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.6695 0.6226 0.3238 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.9964 0.5442 -1.1722 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.5891 -0.3780 1.0272 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0905 -0.9353 -1.5446 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2988 1.3089 0.6157 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9318 0.7212 0.8939 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3200 1.4142 0.5694 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9446 0.7211 -0.2219 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0836 -0.2074 0.3556 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3040 0.2908 -0.6087 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7832 0.1167 0.7510 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1571 2.3696 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4573 2.0267 -0.3906 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6930 -0.9788 -0.3640 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1805 1.3191 -1.2802 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7599 -1.9726 0.2409 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0668 -1.5296 -0.6498 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8796 1.6265 0.7115 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2486 1.0562 -1.7871 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1976 -0.7380 1.9818 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5871 0.0477 1.1720 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7479 -1.1274 -2.3957 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0982 -1.3598 -1.7229 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0046 -0.6445 0.6685 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4463 1.0997 -2.3550 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9629 0.2007 1.8577 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7322 0.0079 0.0831 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1773 -0.6545 1.2174 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0725 2.8106 -0.8245 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8068 3.3883 -0.1443 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4473 2.1148 -0.5765 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6669 1.7635 -2.1406 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1110 0.9103 -1.6798 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3993 -2.1907 0.1584 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8354 -0.7572 -0.7251 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0561 -2.1043 -1.5815 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 12 1 0 0 0 0
1 13 1 0 0 0 0
2 11 1 0 0 0 0
2 34 1 0 0 0 0
5 15 1 0 0 0 0
5 16 1 0 0 0 0
6 14 2 0 0 0 0
7 18 1 0 0 0 0
7 25 1 0 0 0 0
8 25 2 0 0 0 0
9 10 1 0 0 0 0
9 14 1 0 0 0 0
9 33 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 27 1 0 0 0 0
11 13 1 0 0 0 0
11 28 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
14 15 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
16 20 2 0 0 0 0
16 21 1 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
17 22 1 0 0 0 0
18 20 1 0 0 0 0
19 23 2 0 0 0 0
19 24 1 0 0 0 0
20 37 1 0 0 0 0
21 22 2 0 0 0 0
21 39 1 0 0 0 0
22 38 1 0 0 0 0
23 25 1 0 0 0 0
23 26 1 0 0 0 0
24 40 1 0 0 0 0
24 41 1 0 0 0 0
24 42 1 0 0 0 0
26 43 1 0 0 0 0
26 44 1 0 0 0 0
26 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(3,4-dimethyl-2-oxochromen-7-yl)oxy-N-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]acetamide
4.2 InChl
InChI=1S/C17H19NO7S/c1-9-10(2)17(21)25-15-5-11(3-4-12(9)15)24-6-16(20)18-13-7-26(22,23)8-14(13)19/h3-5,13-14,19H,6-8H2,1-2H3,(H,18,20)/t13-,14-/m1/s1
4.3 InChlKey
IIIFOWJXSLCDDL-ZIAGYGMSSA-N
4.4 Canonical SMILES
CC1=C(C(=O)OC2=C1C=CC(=C2)OCC(=O)N[C@@H]3CS(=O)(=O)C[C@H]3O)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
