3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 54 0 1 0 0 0 0 0999 V2000
-7.1100 -0.2186 2.6910 Br 0 0 0 0 0 0 0 0 0 0 0 0
1.3437 2.5713 0.2046 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6313 -0.2421 -0.0696 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0667 1.1178 -1.4200 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0190 0.9077 -0.4269 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2747 -2.6562 -1.4398 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.0633 -0.0063 -1.3126 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4764 -0.2605 -1.1503 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0507 -1.5540 -0.4102 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3752 -1.9035 -0.5724 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4136 -1.6887 0.3767 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9926 -0.1898 -1.3401 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5947 -2.1698 -0.1922 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9357 -2.4997 -1.6785 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5819 3.2846 0.1085 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4620 -1.1295 1.6691 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2113 1.4936 -0.6251 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8268 -2.1194 0.4693 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7217 2.3304 0.4622 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7322 3.8075 -1.3193 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5236 4.4431 1.1018 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6874 -1.0725 2.3428 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8504 -1.5604 1.7503 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9998 -0.1797 -0.0647 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7154 -0.2235 1.1267 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7145 -0.0715 -1.2469 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1041 -0.1587 1.0999 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7247 -0.0518 -0.1343 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0133 -0.2414 -2.1454 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6443 -2.3937 -0.7974 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3048 -1.4771 0.6548 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3035 -1.0409 -1.9592 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2330 0.7538 -1.8474 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6165 1.2918 0.2993 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5038 -2.8263 -2.6143 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9337 -3.0687 -2.0855 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5664 -0.7414 2.1456 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7328 -2.4985 0.0087 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6538 2.8894 0.6082 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9455 1.5737 -0.2927 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5036 1.8017 1.3961 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5016 4.5878 -1.3615 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7931 4.2431 -1.6796 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0402 3.0538 -2.0484 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4430 5.0375 1.0896 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6795 5.1052 0.8769 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3636 4.0732 2.1211 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7310 -0.6405 3.3391 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7916 -1.5052 2.2914 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1816 -0.3087 2.0699 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2609 -0.0300 -2.2300 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8055 0.0023 -0.2243 H 0 0 0 0 0 0 0 0 0 0 0 0
1 27 1 0 0 0 0
2 15 1 0 0 0 0
2 17 1 0 0 0 0
3 12 1 0 0 0 0
3 24 1 0 0 0 0
4 17 2 0 0 0 0
5 8 1 0 0 0 0
5 17 1 0 0 0 0
5 34 1 0 0 0 0
6 13 1 0 0 0 0
6 14 1 0 0 0 0
6 36 1 0 0 0 0
7 26 2 0 0 0 0
7 28 1 0 0 0 0
8 9 1 0 0 0 0
8 12 1 0 0 0 0
8 29 1 0 0 0 0
9 10 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 11 1 0 0 0 0
10 14 2 0 0 0 0
11 13 1 0 0 0 0
11 16 2 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 18 2 0 0 0 0
14 35 1 0 0 0 0
15 19 1 0 0 0 0
15 20 1 0 0 0 0
15 21 1 0 0 0 0
16 22 1 0 0 0 0
16 37 1 0 0 0 0
18 23 1 0 0 0 0
18 38 1 0 0 0 0
19 39 1 0 0 0 0
19 40 1 0 0 0 0
19 41 1 0 0 0 0
20 42 1 0 0 0 0
20 43 1 0 0 0 0
20 44 1 0 0 0 0
21 45 1 0 0 0 0
21 46 1 0 0 0 0
21 47 1 0 0 0 0
22 23 2 0 0 0 0
22 48 1 0 0 0 0
23 49 1 0 0 0 0
24 25 2 0 0 0 0
24 26 1 0 0 0 0
25 27 1 0 0 0 0
25 50 1 0 0 0 0
26 51 1 0 0 0 0
27 28 2 0 0 0 0
28 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl N-[(2S)-1-(5-bromopyridin-3-yl)oxy-3-(1H-indol-3-yl)propan-2-yl]carbamate
4.2 InChl
InChI=1S/C21H24BrN3O3/c1-21(2,3)28-20(26)25-16(13-27-17-9-15(22)11-23-12-17)8-14-10-24-19-7-5-4-6-18(14)19/h4-7,9-12,16,24H,8,13H2,1-3H3,(H,25,26)/t16-/m0/s1
4.3 InChlKey
LIKXKTWTVNLBOR-INIZCTEOSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)NC(CC1=CNC2=CC=CC=C21)COC3=CC(=CN=C3)Br
4.5 lsomeric SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CNC2=CC=CC=C21)COC3=CC(=CN=C3)Br
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
