3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 59 0 1 0 0 0 0 0999 V2000
-1.2696 -0.8780 3.0639 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8857 -1.2147 1.3046 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0609 -0.3560 -0.1344 N 0 0 2 0 0 0 0 0 0 0 0 0
5.1132 -0.1023 -0.2865 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2670 -1.0204 -0.6330 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8539 -0.6566 1.2757 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1553 1.0901 -0.3463 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1247 -2.5284 -0.4007 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4909 -0.4845 0.1190 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4008 -0.7296 -2.1316 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3835 -0.5293 1.6812 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7985 1.7420 -0.3765 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4532 -1.4319 0.8739 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8524 1.3406 -1.3196 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4887 2.7497 0.5369 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4034 1.9468 -1.3493 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2329 3.3558 0.5072 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8720 -1.4112 0.3749 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7134 2.9543 -0.4358 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0792 -0.6861 0.4201 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0470 -0.9304 -0.5564 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6780 -2.3516 -0.6435 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0558 3.6032 -0.4675 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6019 0.3163 1.2844 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8672 -1.8676 -1.5800 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6618 -2.5747 -1.6048 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8536 0.6548 0.8242 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4538 -0.0150 1.9366 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1293 -1.6701 1.5760 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7791 1.5767 0.4157 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5944 1.3854 -1.3025 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8295 -3.0780 -1.0380 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3634 -2.8500 0.6181 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1243 -2.8924 -0.6646 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6799 0.5804 -0.0514 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3906 -1.0044 -0.2363 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4543 -0.6599 1.1990 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0993 -1.4383 -2.5948 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4458 -0.8481 -2.6576 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8108 0.2585 -2.3625 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0248 0.4954 1.6474 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5725 -1.2169 -0.1922 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7027 -2.4830 1.0639 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0814 0.5625 -2.0430 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2149 3.0731 1.2779 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3289 -0.8189 3.3040 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1306 1.6250 -2.0901 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0023 4.1404 1.2230 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7793 -2.9592 -0.7043 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1151 0.7462 2.1492 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4357 3.7583 0.5480 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7895 2.9831 -0.9938 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9941 4.5708 -0.9753 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6331 -2.0431 -2.3280 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9639 -0.0599 -0.8304 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4940 -3.3150 -2.3830 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5810 1.3670 1.1874 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 46 1 0 0 0 0
2 13 1 0 0 0 0
2 18 1 0 0 0 0
3 5 1 0 0 0 0
3 6 1 0 0 0 0
3 7 1 0 0 0 0
4 21 1 0 0 0 0
4 27 1 0 0 0 0
4 55 1 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
6 11 1 0 0 0 0
6 28 1 0 0 0 0
6 29 1 0 0 0 0
7 12 1 0 0 0 0
7 30 1 0 0 0 0
7 31 1 0 0 0 0
8 32 1 0 0 0 0
8 33 1 0 0 0 0
8 34 1 0 0 0 0
9 35 1 0 0 0 0
9 36 1 0 0 0 0
9 37 1 0 0 0 0
10 38 1 0 0 0 0
10 39 1 0 0 0 0
10 40 1 0 0 0 0
11 13 1 0 0 0 0
11 41 1 0 0 0 0
12 14 2 0 0 0 0
12 15 1 0 0 0 0
13 42 1 0 0 0 0
13 43 1 0 0 0 0
14 16 1 0 0 0 0
14 44 1 0 0 0 0
15 17 2 0 0 0 0
15 45 1 0 0 0 0
16 19 2 0 0 0 0
16 47 1 0 0 0 0
17 19 1 0 0 0 0
17 48 1 0 0 0 0
18 20 1 0 0 0 0
18 22 2 0 0 0 0
19 23 1 0 0 0 0
20 21 2 0 0 0 0
20 24 1 0 0 0 0
21 25 1 0 0 0 0
22 26 1 0 0 0 0
22 49 1 0 0 0 0
23 51 1 0 0 0 0
23 52 1 0 0 0 0
23 53 1 0 0 0 0
24 27 2 0 0 0 0
24 50 1 0 0 0 0
25 26 2 0 0 0 0
25 54 1 0 0 0 0
26 56 1 0 0 0 0
27 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[tert-butyl-[(4-methylphenyl)methyl]amino]-3-(1H-indol-4-yloxy)propan-2-ol
4.2 InChl
InChI=1S/C23H30N2O2/c1-17-8-10-18(11-9-17)14-25(23(2,3)4)15-19(26)16-27-22-7-5-6-21-20(22)12-13-24-21/h5-13,19,24,26H,14-16H2,1-4H3
4.3 InChlKey
BNRANURXPKRRKP-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC=C(C=C1)CN(CC(COC2=CC=CC3=C2C=CN3)O)C(C)(C)C
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
