3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 53 0 1 0 0 0 0 0999 V2000
-6.0201 1.2074 -0.3810 S 0 0 0 0 0 0 0 0 0 0 0 0
3.9496 -1.5315 -0.0486 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3258 1.6908 0.5959 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9125 1.8704 -1.3096 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3376 1.9320 0.6724 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0393 -2.0000 -1.1632 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8130 1.1325 1.1097 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6535 -1.1861 0.2953 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.7329 -1.0952 -0.6548 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.8011 0.2804 -1.3179 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9838 -0.0513 0.2757 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3411 -0.3088 0.0254 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2988 0.6872 -0.1847 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9573 -1.0810 0.4993 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0302 -1.2827 0.0779 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2967 -0.6819 0.8077 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6486 1.3020 0.3219 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7844 -0.1966 0.2791 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4371 -1.6141 1.1322 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9036 2.0356 -0.1437 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5326 0.0170 -0.4025 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3866 -1.6346 -0.0414 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5659 2.3336 0.1162 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2637 -1.3255 -0.3081 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6692 0.7637 0.8594 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3471 -2.5286 0.3478 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8540 3.1704 -0.3585 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8486 0.6279 -0.6736 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0938 -2.5330 -0.4286 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6007 -1.8678 -1.4199 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8546 0.8267 -1.3259 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1879 0.1955 -2.3393 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3348 -2.2607 0.4311 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8248 -0.8598 1.2425 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7360 -0.1747 0.7898 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9355 -1.2781 2.0497 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1354 -2.6422 1.3428 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2282 3.3662 0.1642 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0258 -2.8309 1.1523 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8343 -2.6972 -0.6191 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5053 -3.2229 0.3584 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6303 3.1669 0.4128 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3208 3.0948 -1.3453 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3504 4.1420 -0.3115 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1500 1.2836 0.1491 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6313 -0.1292 -0.7895 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8222 1.2128 -1.5982 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8847 -2.5322 0.3278 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5011 -3.4435 -0.2943 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5626 -2.5798 -1.4164 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 2 0 0 0 0
1 5 2 0 0 0 0
1 10 1 0 0 0 0
1 18 1 0 0 0 0
2 12 1 0 0 0 0
2 24 1 0 0 0 0
3 17 1 0 0 0 0
3 25 1 0 0 0 0
6 22 2 0 0 0 0
7 25 2 0 0 0 0
8 9 1 0 0 0 0
8 22 1 0 0 0 0
8 34 1 0 0 0 0
9 10 1 0 0 0 0
9 15 1 0 0 0 0
9 30 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 12 1 0 0 0 0
11 14 1 0 0 0 0
11 17 2 0 0 0 0
12 13 2 0 0 0 0
13 20 1 0 0 0 0
13 21 1 0 0 0 0
14 16 2 0 0 0 0
14 26 1 0 0 0 0
15 18 2 0 0 0 0
15 33 1 0 0 0 0
16 19 1 0 0 0 0
16 25 1 0 0 0 0
17 23 1 0 0 0 0
18 35 1 0 0 0 0
19 22 1 0 0 0 0
19 36 1 0 0 0 0
19 37 1 0 0 0 0
20 23 2 0 0 0 0
20 27 1 0 0 0 0
21 24 2 0 0 0 0
21 28 1 0 0 0 0
23 38 1 0 0 0 0
24 29 1 0 0 0 0
26 39 1 0 0 0 0
26 40 1 0 0 0 0
26 41 1 0 0 0 0
27 42 1 0 0 0 0
27 43 1 0 0 0 0
27 44 1 0 0 0 0
28 45 1 0 0 0 0
28 46 1 0 0 0 0
28 47 1 0 0 0 0
29 48 1 0 0 0 0
29 49 1 0 0 0 0
29 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-(2,3,4,9-tetramethyl-7-oxofuro[2,3-f]chromen-8-yl)acetamide
4.2 InChl
InChI=1S/C21H21NO6S/c1-10-7-16-19(20-18(10)11(2)13(4)27-20)12(3)15(21(24)28-16)8-17(23)22-14-5-6-29(25,26)9-14/h5-7,14H,8-9H2,1-4H3,(H,22,23)/t14-/m0/s1
4.3 InChlKey
GZQFYDUKNUOQSZ-AWEZNQCLSA-N
4.4 Canonical SMILES
CC1=CC2=C(C(=C(C(=O)O2)CC(=O)N[C@@H]3CS(=O)(=O)C=C3)C)C4=C1C(=C(O4)C)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
