3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 52 0 1 0 0 0 0 0999 V2000
-3.2434 3.1210 -0.6323 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.9827 2.0284 -2.3607 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.1241 2.0358 -0.5165 F 0 0 0 0 0 0 0 0 0 0 0 0
4.2301 -2.8658 0.8402 F 0 0 0 0 0 0 0 0 0 0 0 0
4.6489 -2.6960 -1.2866 F 0 0 0 0 0 0 0 0 0 0 0 0
5.6994 -1.4303 0.1269 F 0 0 0 0 0 0 0 0 0 0 0 0
-2.6232 -4.0082 -0.2165 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.6635 -3.2566 -0.2083 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.5216 -3.2654 -2.0521 F 0 0 0 0 0 0 0 0 0 0 0 0
1.5066 2.9521 -2.3408 F 0 0 0 0 0 0 0 0 0 0 0 0
3.6774 2.8883 -2.2348 F 0 0 0 0 0 0 0 0 0 0 0 0
2.6259 1.6237 -3.6487 F 0 0 0 0 0 0 0 0 0 0 0 0
0.1720 -1.2403 2.2812 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3153 1.0917 3.2349 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1141 1.1097 2.3875 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0706 -0.0733 1.4336 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0224 1.0998 3.3987 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4900 1.9271 4.5592 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0121 2.0203 4.3292 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2332 -0.2339 0.6262 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2848 -0.0234 0.4851 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7183 -1.5080 0.3316 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3750 0.9799 -0.4797 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9279 0.8947 0.1912 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2935 -0.9808 0.5921 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8980 -1.6536 -0.3982 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4738 1.0257 -1.3376 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1077 0.7492 -0.5385 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3925 -0.9349 -0.2657 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5927 -0.5250 -0.8333 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4826 0.0682 -1.2307 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8505 1.9562 -1.0032 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4709 -1.9588 -0.1508 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4175 -3.0157 -0.7133 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5711 2.0985 -2.3692 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0999 2.0669 1.8485 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2632 0.0936 3.7614 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9452 1.5361 3.0036 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9398 2.9260 4.5664 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7235 1.4445 5.5143 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1350 1.4042 2.7173 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2849 3.0421 4.0399 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5787 1.7616 5.2285 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8373 -1.0674 2.9695 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1758 -2.3932 0.6518 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6050 1.7398 -0.5606 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5614 1.8923 0.4098 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2429 -1.7710 1.3345 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5126 -0.6384 -1.4022 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3393 0.1040 -1.8994 H 0 0 0 0 0 0 0 0 0 0 0 0
1 32 1 0 0 0 0
2 32 1 0 0 0 0
3 32 1 0 0 0 0
4 33 1 0 0 0 0
5 33 1 0 0 0 0
6 33 1 0 0 0 0
7 34 1 0 0 0 0
8 34 1 0 0 0 0
9 34 1 0 0 0 0
10 35 1 0 0 0 0
11 35 1 0 0 0 0
12 35 1 0 0 0 0
13 16 1 0 0 0 0
13 44 1 0 0 0 0
14 15 1 0 0 0 0
14 19 1 0 0 0 0
14 41 1 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
15 36 1 0 0 0 0
16 20 1 0 0 0 0
16 21 1 0 0 0 0
17 18 1 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
18 19 1 0 0 0 0
18 39 1 0 0 0 0
18 40 1 0 0 0 0
19 42 1 0 0 0 0
19 43 1 0 0 0 0
20 22 2 0 0 0 0
20 24 1 0 0 0 0
21 23 2 0 0 0 0
21 25 1 0 0 0 0
22 26 1 0 0 0 0
22 45 1 0 0 0 0
23 27 1 0 0 0 0
23 46 1 0 0 0 0
24 28 2 0 0 0 0
24 47 1 0 0 0 0
25 29 2 0 0 0 0
25 48 1 0 0 0 0
26 30 2 0 0 0 0
26 34 1 0 0 0 0
27 31 2 0 0 0 0
27 35 1 0 0 0 0
28 30 1 0 0 0 0
28 32 1 0 0 0 0
29 31 1 0 0 0 0
29 33 1 0 0 0 0
30 49 1 0 0 0 0
31 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
bis[3,5-bis(trifluoromethyl)phenyl]-[(2R)-pyrrolidin-2-yl]methanol
4.2 InChl
InChI=1S/C21H15F12NO/c22-18(23,24)12-4-10(5-13(8-12)19(25,26)27)17(35,16-2-1-3-34-16)11-6-14(20(28,29)30)9-15(7-11)21(31,32)33/h4-9,16,34-35H,1-3H2/t16-/m1/s1
4.3 InChlKey
ITXPGQOGEYWAKW-MRXNPFEDSA-N
4.4 Canonical SMILES
C1CC(NC1)C(C2=CC(=CC(=C2)C(F)(F)F)C(F)(F)F)(C3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F)O
4.5 lsomeric SMILES
C1C[C@@H](NC1)C(C2=CC(=CC(=C2)C(F)(F)F)C(F)(F)F)(C3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F)O
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
