3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 56 0 1 0 0 0 0 0999 V2000
-5.0501 -0.3854 0.2250 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3921 -1.1002 -2.3067 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8940 -2.6702 0.3986 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0420 -1.2915 0.6114 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9561 -0.1725 -0.2210 N 0 0 0 0 0 0 0 0 0 0 0 0
7.7509 2.0163 1.4165 N 0 0 0 0 0 0 0 0 0 0 0 0
7.8790 1.3217 -0.8866 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0444 -2.3228 0.8411 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6990 -1.9355 0.3266 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0451 -2.6899 2.3324 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0300 -0.8419 0.8760 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1104 -2.6669 -0.7050 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7874 -1.2192 -0.6268 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9579 0.9678 0.5960 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2277 -0.4795 0.3938 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1474 -2.3046 -1.1872 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2431 0.3226 -0.4260 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1285 -0.8338 -1.1391 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2368 1.4258 0.2923 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7124 1.3043 1.9535 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8618 0.1872 -1.6676 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3751 -1.5588 0.4112 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8329 1.9483 2.4324 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1442 0.6929 -1.8332 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4598 -0.5045 0.0027 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0440 0.8653 -0.1814 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5066 1.5709 0.9238 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1181 1.4167 -1.4556 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0503 2.8440 0.7526 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6615 2.6899 -1.6268 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1276 3.4035 -0.5227 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3873 -3.2169 0.3036 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3056 -3.4704 2.5430 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0272 -3.0640 2.6424 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8136 -1.8263 2.9660 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4774 -0.2519 1.6715 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6175 -3.5223 -1.1435 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7541 -0.3173 0.6251 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6928 0.4023 0.8215 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5942 -2.8883 -1.9864 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6217 -0.0596 0.7313 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8174 1.1017 2.5256 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4162 -0.2882 -2.5289 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6668 2.4376 1.4854 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0578 2.3637 3.4046 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6425 0.5968 -2.7945 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6433 -1.1179 -0.8882 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9285 -1.0047 0.8594 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4493 1.1455 1.9220 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7561 0.8705 -2.3224 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4127 3.4000 1.6123 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7212 3.1259 -2.6197 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5506 4.3949 -0.6560 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
1 25 1 0 0 0 0
2 18 2 0 0 0 0
3 22 2 0 0 0 0
4 8 1 0 0 0 0
4 22 1 0 0 0 0
4 38 1 0 0 0 0
5 17 1 0 0 0 0
5 18 1 0 0 0 0
5 41 1 0 0 0 0
6 19 1 0 0 0 0
6 23 1 0 0 0 0
6 44 1 0 0 0 0
7 19 2 0 0 0 0
7 24 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 32 1 0 0 0 0
9 11 2 0 0 0 0
9 12 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 15 1 0 0 0 0
11 36 1 0 0 0 0
12 16 2 0 0 0 0
12 37 1 0 0 0 0
13 15 2 0 0 0 0
13 16 1 0 0 0 0
13 18 1 0 0 0 0
14 17 2 0 0 0 0
14 19 1 0 0 0 0
14 20 1 0 0 0 0
15 39 1 0 0 0 0
16 40 1 0 0 0 0
17 21 1 0 0 0 0
20 23 2 0 0 0 0
20 42 1 0 0 0 0
21 24 2 0 0 0 0
21 43 1 0 0 0 0
23 45 1 0 0 0 0
24 46 1 0 0 0 0
25 26 1 0 0 0 0
25 47 1 0 0 0 0
25 48 1 0 0 0 0
26 27 2 0 0 0 0
26 28 1 0 0 0 0
27 29 1 0 0 0 0
27 49 1 0 0 0 0
28 30 2 0 0 0 0
28 50 1 0 0 0 0
29 31 2 0 0 0 0
29 51 1 0 0 0 0
30 31 1 0 0 0 0
30 52 1 0 0 0 0
31 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
benzyl N-[(1R)-1-[4-(1H-pyrrolo[2,3-b]pyridin-4-ylcarbamoyl)phenyl]ethyl]carbamate
4.2 InChl
InChI=1S/C24H22N4O3/c1-16(27-24(30)31-15-17-5-3-2-4-6-17)18-7-9-19(10-8-18)23(29)28-21-12-14-26-22-20(21)11-13-25-22/h2-14,16H,15H2,1H3,(H,27,30)(H2,25,26,28,29)/t16-/m1/s1
4.3 InChlKey
XQVVZDMIKBFLOZ-MRXNPFEDSA-N
4.4 Canonical SMILES
CC(C1=CC=C(C=C1)C(=O)NC2=C3C=CNC3=NC=C2)NC(=O)OCC4=CC=CC=C4
4.5 lsomeric SMILES
C[C@H](C1=CC=C(C=C1)C(=O)NC2=C3C=CNC3=NC=C2)NC(=O)OCC4=CC=CC=C4
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
