3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 61 0 1 0 0 0 0 0999 V2000
-6.3235 0.5611 2.4309 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.1559 -0.3582 0.8748 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6561 -1.8947 -0.8783 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2275 -2.3694 -2.2147 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2267 -0.0230 -2.2033 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2925 -0.5127 -1.6258 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4523 -0.3098 0.7101 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3907 -0.8568 -0.3512 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6619 0.1747 -0.3560 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2265 -2.1068 -0.8867 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9078 -0.4690 -0.8898 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0786 -3.3289 -0.0354 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3959 1.6066 -0.6125 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8172 -0.5407 -0.4989 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0779 -0.1960 -0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6037 -4.5730 -0.6060 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5877 -3.5529 0.0730 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3151 2.0023 -1.7525 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8538 2.5837 0.2804 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8715 0.9305 -0.2311 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3832 -1.0666 1.0376 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5639 3.3531 -1.9956 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6052 3.9344 0.0372 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8139 0.0166 0.9167 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1038 4.3192 -1.1006 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9675 1.1861 0.5931 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4793 -0.8112 1.8618 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2716 0.3152 1.6394 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6565 0.1321 -0.1763 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2747 0.2127 2.2080 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9984 0.4532 0.0278 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6166 0.5340 2.4120 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4785 0.6542 1.3220 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3224 -3.1799 0.9760 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2537 -3.1365 -2.5626 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4024 0.0164 -2.7164 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1448 -4.9115 -1.5406 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5151 -5.4032 0.1047 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6726 -4.4140 -0.7789 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1000 -3.4805 -0.8914 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7916 -4.5550 0.4692 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0483 -2.8616 0.7803 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6577 1.2720 -2.4797 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4016 2.3001 1.1756 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8888 -0.3791 1.5549 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6551 1.6310 -1.0331 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7803 -1.9451 1.2493 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1100 3.6534 -2.8852 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9625 4.6865 0.7346 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2963 5.3710 -1.2907 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5833 2.0641 0.4218 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7144 -1.4871 2.6787 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3598 -0.0079 -1.2054 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6117 0.1213 3.0637 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6708 0.5472 -0.8202 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9905 0.6903 3.4196 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5234 0.9042 1.4809 H 0 0 0 0 0 0 0 0 0 0 0 0
1 28 1 0 0 0 0
2 8 1 0 0 0 0
2 9 1 0 0 0 0
3 10 1 0 0 0 0
3 11 1 0 0 0 0
4 10 1 0 0 0 0
4 35 1 0 0 0 0
5 11 1 0 0 0 0
5 36 1 0 0 0 0
6 14 2 0 0 0 0
7 14 1 0 0 0 0
7 24 1 0 0 0 0
7 45 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 14 1 0 0 0 0
9 11 1 0 0 0 0
9 13 1 0 0 0 0
10 12 1 0 0 0 0
11 15 1 0 0 0 0
12 16 1 0 0 0 0
12 17 1 0 0 0 0
12 34 1 0 0 0 0
13 18 2 0 0 0 0
13 19 1 0 0 0 0
15 20 2 0 0 0 0
15 21 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
18 22 1 0 0 0 0
18 43 1 0 0 0 0
19 23 2 0 0 0 0
19 44 1 0 0 0 0
20 26 1 0 0 0 0
20 46 1 0 0 0 0
21 27 2 0 0 0 0
21 47 1 0 0 0 0
22 25 2 0 0 0 0
22 48 1 0 0 0 0
23 25 1 0 0 0 0
23 49 1 0 0 0 0
24 29 2 0 0 0 0
24 30 1 0 0 0 0
25 50 1 0 0 0 0
26 28 2 0 0 0 0
26 51 1 0 0 0 0
27 28 1 0 0 0 0
27 52 1 0 0 0 0
29 31 1 0 0 0 0
29 53 1 0 0 0 0
30 32 2 0 0 0 0
30 54 1 0 0 0 0
31 33 2 0 0 0 0
31 55 1 0 0 0 0
32 33 1 0 0 0 0
32 56 1 0 0 0 0
33 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-(4-fluorophenyl)-2,4-dihydroxy-N,5-diphenyl-2-propan-2-yl-3,6-dioxabicyclo[3.1.0]hexane-1-carboxamide
4.2 InChl
InChI=1S/C26H24FNO5/c1-17(2)25(30)24(22(29)28-21-11-7-4-8-12-21)23(32-24,18-9-5-3-6-10-18)26(31,33-25)19-13-15-20(27)16-14-19/h3-17,30-31H,1-2H3,(H,28,29)
4.3 InChlKey
NNEBPPHOMFPLDK-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)C1(C2(C(O2)(C(O1)(C3=CC=C(C=C3)F)O)C4=CC=CC=C4)C(=O)NC5=CC=CC=C5)O
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
