3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
68 71 0 1 0 0 0 0 0999 V2000
6.5711 -2.1464 -0.1189 F 0 0 0 0 0 0 0 0 0 0 0 0
-1.4320 2.4423 0.0910 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9901 -2.4984 0.6034 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0103 -2.6229 0.6658 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5956 0.5399 0.6909 N 0 0 0 0 0 0 0 0 0 0 0 0
7.5503 -0.0863 -1.6884 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9602 2.4216 0.6308 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2416 1.7888 0.2559 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2841 1.6011 0.1271 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8319 0.1959 0.1921 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7881 -0.2983 1.5532 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2602 2.2657 -0.5367 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7311 2.6398 2.1724 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8292 3.8534 0.0057 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2735 1.2678 -0.5868 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0776 -1.4128 0.7784 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5854 -0.9700 0.3690 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5277 1.1734 -1.2217 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1374 -1.9253 1.5483 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2925 0.0131 -1.0534 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8265 -1.0408 -0.2698 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5924 1.7210 -0.2972 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7662 2.6556 -0.3175 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1641 -3.0975 1.3446 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5382 2.8310 0.8310 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0853 3.3488 -1.4849 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0437 -3.8217 0.3681 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6295 3.6997 0.8119 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1765 4.2175 -1.5041 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9486 4.3929 -0.3557 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0253 -3.1248 -0.3364 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8797 -5.1918 0.1651 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8431 -3.7982 -1.2440 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6973 -5.8653 -0.7424 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6791 -5.1685 -1.4469 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0951 1.2297 -0.8883 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5076 0.7518 0.7690 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0992 0.2869 2.1393 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4782 -0.7287 2.2914 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2930 3.2236 -1.0375 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6874 2.7022 2.7043 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1178 1.8688 2.6470 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1968 3.5771 2.3703 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6685 4.4893 0.3139 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8311 3.8059 -1.0901 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0831 4.3782 0.3109 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7788 -1.0852 -0.2232 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2650 -1.7847 1.0055 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8916 1.9951 -1.8330 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1734 -2.6038 2.3520 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6972 -1.0948 1.9916 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7798 0.8992 0.4057 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4456 1.2780 -1.2902 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2182 -2.8481 1.4817 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8932 0.6769 -2.2564 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1094 -0.9207 -1.5700 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7113 -2.2577 1.7910 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8716 -3.7717 2.1593 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2982 2.2979 1.7472 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4900 3.2221 -2.3853 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2304 3.8367 1.7062 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4246 4.7578 -2.4130 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1609 -2.0566 -0.1888 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1170 -5.7453 0.7065 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7981 5.0695 -0.3706 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6070 -3.2556 -1.7931 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5693 -6.9321 -0.9009 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3156 -5.6928 -2.1537 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
2 9 1 0 0 0 0
2 22 1 0 0 0 0
3 16 1 0 0 0 0
3 54 1 0 0 0 0
4 19 1 0 0 0 0
4 24 1 0 0 0 0
5 8 1 0 0 0 0
5 10 1 0 0 0 0
5 11 1 0 0 0 0
6 20 1 0 0 0 0
6 55 1 0 0 0 0
6 56 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 13 1 0 0 0 0
7 14 1 0 0 0 0
8 12 2 0 0 0 0
9 36 1 0 0 0 0
9 37 1 0 0 0 0
10 15 1 0 0 0 0
10 17 2 0 0 0 0
11 16 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
12 15 1 0 0 0 0
12 40 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
13 43 1 0 0 0 0
14 44 1 0 0 0 0
14 45 1 0 0 0 0
14 46 1 0 0 0 0
15 18 2 0 0 0 0
16 19 1 0 0 0 0
16 47 1 0 0 0 0
17 21 1 0 0 0 0
17 48 1 0 0 0 0
18 20 1 0 0 0 0
18 49 1 0 0 0 0
19 50 1 0 0 0 0
19 51 1 0 0 0 0
20 21 2 0 0 0 0
22 23 1 0 0 0 0
22 52 1 0 0 0 0
22 53 1 0 0 0 0
23 25 2 0 0 0 0
23 26 1 0 0 0 0
24 27 1 0 0 0 0
24 57 1 0 0 0 0
24 58 1 0 0 0 0
25 28 1 0 0 0 0
25 59 1 0 0 0 0
26 29 2 0 0 0 0
26 60 1 0 0 0 0
27 31 2 0 0 0 0
27 32 1 0 0 0 0
28 30 2 0 0 0 0
28 61 1 0 0 0 0
29 30 1 0 0 0 0
29 62 1 0 0 0 0
30 65 1 0 0 0 0
31 33 1 0 0 0 0
31 63 1 0 0 0 0
32 34 2 0 0 0 0
32 64 1 0 0 0 0
33 35 2 0 0 0 0
33 66 1 0 0 0 0
34 35 1 0 0 0 0
34 67 1 0 0 0 0
35 68 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R)-1-[5-amino-6-fluoro-2-(2-methyl-1-phenylmethoxypropan-2-yl)indol-1-yl]-3-phenylmethoxypropan-2-ol
4.2 InChl
InChI=1S/C29H33FN2O3/c1-29(2,20-35-18-22-11-7-4-8-12-22)28-14-23-13-26(31)25(30)15-27(23)32(28)16-24(33)19-34-17-21-9-5-3-6-10-21/h3-15,24,33H,16-20,31H2,1-2H3/t24-/m1/s1
4.3 InChlKey
RABRVTLWYYBNAK-XMMPIXPASA-N
4.4 Canonical SMILES
CC(C)(COCC1=CC=CC=C1)C2=CC3=CC(=C(C=C3N2CC(COCC4=CC=CC=C4)O)F)N
4.5 lsomeric SMILES
CC(C)(COCC1=CC=CC=C1)C2=CC3=CC(=C(C=C3N2C[C@H](COCC4=CC=CC=C4)O)F)N
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
