3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 48 0 0 0 0 0 0 0999 V2000
4.0237 -0.8406 -1.9029 F 0 0 0 0 0 0 0 0 0 0 0 0
6.1181 -0.5712 -1.3649 F 0 0 0 0 0 0 0 0 0 0 0 0
4.7361 1.1106 -1.2414 F 0 0 0 0 0 0 0 0 0 0 0 0
4.2186 -2.4336 1.8761 F 0 0 0 0 0 0 0 0 0 0 0 0
5.8242 -2.5861 0.4106 F 0 0 0 0 0 0 0 0 0 0 0 0
3.7463 -2.7459 -0.2295 F 0 0 0 0 0 0 0 0 0 0 0 0
3.2052 -0.1401 0.6987 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5574 0.3078 1.6030 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8119 0.0982 -2.5097 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8266 2.0756 0.7587 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2032 2.1266 1.7841 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5311 -0.5929 0.4049 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8552 -0.2197 -1.0363 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5791 -2.1009 0.6169 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4824 0.1150 1.3691 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4843 2.2576 -0.8931 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0595 1.9816 -0.5097 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4271 1.1953 -0.3954 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5885 1.4696 0.2031 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9993 0.2386 -1.1511 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9686 1.2019 0.5751 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8960 -0.7548 -0.5555 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3520 2.9080 0.2564 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4431 0.7994 -0.9196 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9720 2.6519 0.6128 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8810 0.5434 -0.5632 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1486 -0.6902 0.8103 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7040 1.2638 1.0691 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5181 -1.7743 -1.2890 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9896 -1.5976 1.4560 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3638 -2.6928 -0.6575 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5988 -2.6043 0.7138 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8230 1.0937 1.0176 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4045 -0.4660 1.4934 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0389 0.2399 2.3636 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5282 2.3805 -1.9808 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8082 3.2331 -0.5053 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8187 3.8332 0.5837 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9717 0.0713 -1.5283 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5082 3.3827 1.2127 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3392 -0.3794 -0.9091 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3585 -1.8751 -2.3599 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1700 -1.5245 2.5242 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8388 -3.4780 -1.2389 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2558 -3.3190 1.2004 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1564 0.7424 -2.8178 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
2 13 1 0 0 0 0
3 13 1 0 0 0 0
4 14 1 0 0 0 0
5 14 1 0 0 0 0
6 14 1 0 0 0 0
7 12 1 0 0 0 0
7 21 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 20 1 0 0 0 0
9 46 1 0 0 0 0
10 21 2 0 0 0 0
11 28 2 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 15 1 0 0 0 0
15 33 1 0 0 0 0
15 34 1 0 0 0 0
15 35 1 0 0 0 0
16 17 1 0 0 0 0
16 18 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
17 23 2 0 0 0 0
17 24 1 0 0 0 0
18 20 2 0 0 0 0
18 28 1 0 0 0 0
19 21 1 0 0 0 0
19 25 2 0 0 0 0
19 26 1 0 0 0 0
20 22 1 0 0 0 0
22 27 1 0 0 0 0
22 29 2 0 0 0 0
23 25 1 0 0 0 0
23 38 1 0 0 0 0
24 26 2 0 0 0 0
24 39 1 0 0 0 0
25 40 1 0 0 0 0
26 41 1 0 0 0 0
27 30 2 0 0 0 0
29 31 1 0 0 0 0
29 42 1 0 0 0 0
30 32 1 0 0 0 0
30 43 1 0 0 0 0
31 32 2 0 0 0 0
31 44 1 0 0 0 0
32 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl) 4-[(4-hydroxy-2-oxochromen-3-yl)methyl]benzoate
4.2 InChl
InChI=1S/C21H14F6O5/c1-19(20(22,23)24,21(25,26)27)32-17(29)12-8-6-11(7-9-12)10-14-16(28)13-4-2-3-5-15(13)31-18(14)30/h2-9,28H,10H2,1H3
4.3 InChlKey
QFLNTQDOVCLQKW-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C(F)(F)F)(C(F)(F)F)OC(=O)C1=CC=C(C=C1)CC2=C(C3=CC=CC=C3OC2=O)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
