3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 41 0 0 0 0 0 0 0999 V2000
4.1984 1.6252 -1.6547 F 0 0 0 0 0 0 0 0 0 0 0 0
4.1884 -1.6698 1.7465 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.2904 3.3026 -0.4452 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0319 0.0079 0.0626 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0608 0.7248 0.2475 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2345 1.5954 0.4697 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7413 1.1033 0.3399 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0923 -0.6549 -0.0995 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7667 -1.0801 -0.2095 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1603 2.4244 0.6705 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4313 -0.0025 0.0571 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1113 1.1328 1.6556 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1180 1.7483 -0.7892 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1246 -1.5856 -0.3313 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4205 -2.3948 -0.5412 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7931 -2.9041 -0.6639 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4612 -3.3001 -0.7667 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1261 -0.8484 0.9215 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1313 0.8334 -0.8130 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5260 0.8233 -0.8186 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5209 -0.8584 0.9160 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2208 -0.0226 0.0458 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8902 2.6065 0.7216 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8876 2.3948 0.9783 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7088 2.8687 1.5090 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5078 1.0272 2.5640 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8968 1.8691 1.8582 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5991 0.1731 1.4638 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9034 2.4920 -0.6152 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5192 2.0857 -1.6425 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6064 0.8116 -1.0719 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1713 -1.3086 -0.2594 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6106 -2.7175 -0.6358 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5849 -3.6264 -0.8445 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2265 -4.3287 -1.0287 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6004 -1.4991 1.6161 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6114 1.4874 -1.5083 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0704 4.1636 -0.1731 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3066 -0.0304 0.0415 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
2 21 1 0 0 0 0
3 10 1 0 0 0 0
3 38 1 0 0 0 0
4 7 1 0 0 0 0
4 9 1 0 0 0 0
4 11 1 0 0 0 0
5 6 1 0 0 0 0
5 7 2 0 0 0 0
5 8 1 0 0 0 0
6 12 1 0 0 0 0
6 13 1 0 0 0 0
6 23 1 0 0 0 0
7 10 1 0 0 0 0
8 9 1 0 0 0 0
8 14 2 0 0 0 0
9 15 2 0 0 0 0
10 24 1 0 0 0 0
10 25 1 0 0 0 0
11 18 2 0 0 0 0
11 19 1 0 0 0 0
12 26 1 0 0 0 0
12 27 1 0 0 0 0
12 28 1 0 0 0 0
13 29 1 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
14 16 1 0 0 0 0
14 32 1 0 0 0 0
15 17 1 0 0 0 0
15 33 1 0 0 0 0
16 17 2 0 0 0 0
16 34 1 0 0 0 0
17 35 1 0 0 0 0
18 21 1 0 0 0 0
18 36 1 0 0 0 0
19 20 2 0 0 0 0
19 37 1 0 0 0 0
20 22 1 0 0 0 0
21 22 2 0 0 0 0
22 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[1-(3,5-difluorophenyl)-3-propan-2-ylindol-2-yl]methanol
4.2 InChl
InChI=1S/C18H17F2NO/c1-11(2)18-15-5-3-4-6-16(15)21(17(18)10-22)14-8-12(19)7-13(20)9-14/h3-9,11,22H,10H2,1-2H3
4.3 InChlKey
DPPNYCACUIUFAY-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)C1=C(N(C2=CC=CC=C21)C3=CC(=CC(=C3)F)F)CO
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
