3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 56 0 1 0 0 0 0 0999 V2000
-6.0536 2.0629 -0.9889 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.1082 2.5941 0.8895 F 0 0 0 0 0 0 0 0 0 0 0 0
-6.2560 0.7538 0.7354 F 0 0 0 0 0 0 0 0 0 0 0 0
0.9558 -2.5934 -3.2782 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7243 -1.3006 -1.4789 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6109 -1.0019 -0.3733 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1180 -2.0564 -1.2491 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4399 -1.4945 -2.5008 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7034 -1.4785 1.0084 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9155 -0.5182 -0.8304 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2683 -0.5661 -2.1889 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3547 -1.5276 1.6759 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2027 0.8738 -0.3337 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8774 -0.4142 2.3672 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5184 1.2732 -0.0987 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5826 -2.6870 1.6029 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1529 1.7640 -0.1084 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8472 -0.6128 -1.1034 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3722 -0.4601 2.9857 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7842 2.5628 0.3616 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6668 -2.7329 2.2212 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4186 3.0537 0.3519 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1442 -1.6195 2.9126 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7342 3.4530 0.5869 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9759 0.7393 -1.4210 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8633 -1.2649 -0.4048 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1364 0.7875 -0.3412 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1204 1.4394 -1.0399 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0079 -0.5647 -0.0237 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3612 1.5357 0.0639 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9243 -2.7453 -1.5396 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3809 -2.7078 -0.7787 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1672 -0.9614 -3.1224 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3364 -0.8180 1.6168 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1917 -2.4619 1.0639 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9529 -0.4501 -1.9247 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7143 -1.2123 -0.5356 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1514 -0.2236 -3.1437 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6244 0.2880 -1.6048 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5544 -2.2280 -4.0850 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4676 0.4959 2.4312 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3449 0.5892 -0.2720 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9489 -3.5808 1.1063 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1178 1.4960 -0.2927 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7445 0.4072 3.5231 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8086 2.8741 0.5442 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2647 -3.6382 2.1714 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6015 3.7481 0.5245 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1170 -1.6554 3.3942 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9411 4.4574 0.9446 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2307 1.3098 -1.9643 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7711 -2.3192 -0.1594 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2132 2.4925 -1.2922 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7880 -1.0914 0.5190 H 0 0 0 0 0 0 0 0 0 0 0 0
1 30 1 0 0 0 0
2 30 1 0 0 0 0
3 30 1 0 0 0 0
4 8 1 0 0 0 0
4 40 1 0 0 0 0
5 11 1 0 0 0 0
5 18 1 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
7 8 1 0 0 0 0
7 31 1 0 0 0 0
7 32 1 0 0 0 0
8 11 1 0 0 0 0
8 33 1 0 0 0 0
9 12 1 0 0 0 0
9 34 1 0 0 0 0
9 35 1 0 0 0 0
10 13 1 0 0 0 0
10 36 1 0 0 0 0
10 37 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
12 14 2 0 0 0 0
12 16 1 0 0 0 0
13 15 2 0 0 0 0
13 17 1 0 0 0 0
14 19 1 0 0 0 0
14 41 1 0 0 0 0
15 20 1 0 0 0 0
15 42 1 0 0 0 0
16 21 2 0 0 0 0
16 43 1 0 0 0 0
17 22 2 0 0 0 0
17 44 1 0 0 0 0
18 25 2 0 0 0 0
18 26 1 0 0 0 0
19 23 2 0 0 0 0
19 45 1 0 0 0 0
20 24 2 0 0 0 0
20 46 1 0 0 0 0
21 23 1 0 0 0 0
21 47 1 0 0 0 0
22 24 1 0 0 0 0
22 48 1 0 0 0 0
23 49 1 0 0 0 0
24 50 1 0 0 0 0
25 28 1 0 0 0 0
25 51 1 0 0 0 0
26 29 2 0 0 0 0
26 52 1 0 0 0 0
27 28 2 0 0 0 0
27 29 1 0 0 0 0
27 30 1 0 0 0 0
28 53 1 0 0 0 0
29 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-(dibenzylamino)-3-[4-(trifluoromethyl)phenoxy]propan-2-ol
4.2 InChl
InChI=1S/C24H24F3NO2/c25-24(26,27)21-11-13-23(14-12-21)30-18-22(29)17-28(15-19-7-3-1-4-8-19)16-20-9-5-2-6-10-20/h1-14,22,29H,15-18H2
4.3 InChlKey
LGTYABNNHILKHF-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)CN(CC2=CC=CC=C2)CC(COC3=CC=C(C=C3)C(F)(F)F)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
