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
-3.3205 1.1848 0.0470 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2946 1.6159 -1.0560 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8652 1.8060 0.3189 N 0 0 2 0 0 0 0 0 0 0 0 0
7.5196 -2.3687 0.2199 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0768 -1.4489 -1.4902 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3614 3.1187 0.7266 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8395 2.9282 1.1227 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9740 1.0327 0.0055 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1606 1.6391 0.4375 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4418 1.6167 -0.2574 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3988 1.0473 0.2541 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4466 -0.1862 -0.3939 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0232 -0.1967 -0.6334 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4318 2.6379 0.2905 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7618 -0.8523 -0.6241 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2672 -0.8040 -0.8348 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2056 -1.7928 0.5210 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8324 2.4769 -0.2890 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2185 -2.9385 0.7457 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8645 -0.8876 -1.1061 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5704 0.8824 -0.4010 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9619 -0.4879 0.0156 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2964 -0.7629 0.2338 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9791 -1.4440 0.1711 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6642 -2.0502 0.6250 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3472 -2.7314 0.5621 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6896 -3.0345 0.7890 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7969 3.5382 1.5663 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2986 3.8194 -0.1166 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9434 2.8131 2.2067 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4582 3.7595 0.7734 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8231 0.6280 0.0102 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3968 1.7027 -1.3495 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3011 1.5347 0.6090 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4845 2.5357 1.3822 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1003 3.6593 0.0712 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7243 -1.4085 -1.5715 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5308 -0.0825 -0.7789 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3250 -1.7657 -1.3423 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2916 -1.2164 1.4498 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4939 3.2406 0.1360 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8053 2.5917 -1.3789 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6003 -3.6435 1.4937 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0322 -3.4996 -0.1768 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2607 -2.5721 1.1278 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7968 -3.0047 0.9668 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4627 -2.9340 -0.6267 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0638 -0.0042 0.1125 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9291 -1.2371 -0.0115 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7094 -2.2863 0.8024 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5888 -3.4988 0.6870 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9761 -4.0370 1.0929 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 21 1 0 0 0 0
2 21 2 0 0 0 0
3 6 1 0 0 0 0
3 8 1 0 0 0 0
3 10 1 0 0 0 0
4 17 1 0 0 0 0
4 46 1 0 0 0 0
4 47 1 0 0 0 0
5 20 3 0 0 0 0
6 7 1 0 0 0 0
6 28 1 0 0 0 0
6 29 1 0 0 0 0
7 9 1 0 0 0 0
7 30 1 0 0 0 0
7 31 1 0 0 0 0
8 9 2 0 0 0 0
8 13 1 0 0 0 0
9 11 1 0 0 0 0
10 14 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 12 2 0 0 0 0
11 34 1 0 0 0 0
12 15 1 0 0 0 0
12 16 1 0 0 0 0
13 16 2 0 0 0 0
13 20 1 0 0 0 0
14 18 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 17 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
16 39 1 0 0 0 0
17 19 1 0 0 0 0
17 40 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
19 43 1 0 0 0 0
19 44 1 0 0 0 0
19 45 1 0 0 0 0
21 22 1 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
23 25 1 0 0 0 0
23 48 1 0 0 0 0
24 26 2 0 0 0 0
24 49 1 0 0 0 0
25 27 2 0 0 0 0
25 50 1 0 0 0 0
26 27 1 0 0 0 0
26 51 1 0 0 0 0
27 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[5-[(2R)-2-aminopropyl]-7-cyano-2,3-dihydroindol-1-yl]propyl benzoate
4.2 InChl
InChI=1S/C22H25N3O2/c1-16(24)12-17-13-19-8-10-25(21(19)20(14-17)15-23)9-5-11-27-22(26)18-6-3-2-4-7-18/h2-4,6-7,13-14,16H,5,8-12,24H2,1H3/t16-/m1/s1
4.3 InChlKey
SPIYQPPDQNLNDT-MRXNPFEDSA-N
4.4 Canonical SMILES
CC(CC1=CC2=C(C(=C1)C#N)N(CC2)CCCOC(=O)C3=CC=CC=C3)N
4.5 lsomeric SMILES
C[C@H](CC1=CC2=C(C(=C1)C#N)N(CC2)CCCOC(=O)C3=CC=CC=C3)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
