3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
61 62 0 0 0 0 0 0 0999 V2000
0.4404 -0.7937 2.6692 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8857 -2.3060 -0.7255 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3158 -1.6687 -0.9604 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6521 -0.2954 2.1698 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.5173 -1.2335 1.9404 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1504 -2.4563 -2.4492 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0950 -1.8317 -1.5306 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5506 -1.9535 -2.0981 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3338 -2.2759 -1.8506 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9588 -1.4595 -0.2181 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3233 -1.8023 1.2281 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1450 -1.6527 2.1921 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6614 -2.1203 -1.2854 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7119 -1.5040 -0.3589 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0763 1.5188 2.3335 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0340 1.9021 1.3285 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3575 2.1867 -0.0081 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3233 0.0213 2.4138 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4754 -1.8355 1.1156 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6743 2.5431 -0.9088 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2876 1.9682 1.7710 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6821 2.1253 -0.4707 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9991 2.6041 -0.4465 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3022 2.3182 0.8851 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3512 2.8275 -2.2457 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9851 2.4115 -1.8022 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9704 2.7620 -2.6880 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9287 -2.2003 -3.4920 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1119 -3.5497 -2.3708 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3068 -2.0851 -0.4844 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1558 -0.7387 -1.6087 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2850 -2.3862 -2.7873 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5682 -0.8661 -2.2441 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5599 -2.0133 -2.8915 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3850 -3.3685 -1.7671 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8553 -1.5902 -0.8370 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6769 -0.4027 -0.2827 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1436 -1.1468 1.5462 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7002 -2.8309 1.2829 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1451 -3.2897 -0.6677 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2641 -0.6527 -1.0292 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4728 -1.8612 3.2161 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3356 -2.3507 1.9544 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9116 -1.8521 -2.3191 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7210 -3.2127 -1.2042 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7016 -1.8673 -0.6640 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7202 -0.4145 -0.4969 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0019 2.0869 2.1956 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7454 1.8219 3.3374 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3311 0.4525 2.0634 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4843 -2.9208 1.2625 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5024 -1.4602 1.4498 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5439 1.7453 2.8035 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5143 1.8521 0.1695 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8085 2.8740 -1.1217 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3314 2.3663 1.2290 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1283 3.1028 -2.9557 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0132 2.3575 -2.1483 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2069 2.9833 -3.7247 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4957 -0.2200 1.8344 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3215 -1.4221 2.9226 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 2 0 0 0 0
2 8 1 0 0 0 0
2 10 1 0 0 0 0
2 40 1 0 0 0 0
3 9 1 0 0 0 0
3 13 1 0 0 0 0
3 41 1 0 0 0 0
4 12 1 0 0 0 0
4 18 1 0 0 0 0
4 50 1 0 0 0 0
5 19 1 0 0 0 0
5 60 1 0 0 0 0
5 61 1 0 0 0 0
6 7 1 0 0 0 0
6 8 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 32 1 0 0 0 0
8 33 1 0 0 0 0
9 34 1 0 0 0 0
9 35 1 0 0 0 0
10 11 1 0 0 0 0
10 36 1 0 0 0 0
10 37 1 0 0 0 0
11 12 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
12 42 1 0 0 0 0
12 43 1 0 0 0 0
13 14 1 0 0 0 0
13 44 1 0 0 0 0
13 45 1 0 0 0 0
14 19 1 0 0 0 0
14 46 1 0 0 0 0
14 47 1 0 0 0 0
15 16 1 0 0 0 0
15 18 1 0 0 0 0
15 48 1 0 0 0 0
15 49 1 0 0 0 0
16 17 1 0 0 0 0
16 21 2 0 0 0 0
17 20 1 0 0 0 0
17 22 2 0 0 0 0
19 51 1 0 0 0 0
19 52 1 0 0 0 0
20 23 1 0 0 0 0
20 25 2 0 0 0 0
21 24 1 0 0 0 0
21 53 1 0 0 0 0
22 26 1 0 0 0 0
22 54 1 0 0 0 0
23 24 2 0 0 0 0
23 55 1 0 0 0 0
24 56 1 0 0 0 0
25 27 1 0 0 0 0
25 57 1 0 0 0 0
26 27 2 0 0 0 0
26 58 1 0 0 0 0
27 59 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[3-[4-(3-aminopropylamino)butylamino]propyl]-2-naphthalen-1-ylacetamide
4.2 InChl
InChI=1S/C22H34N4O/c23-12-6-15-24-13-3-4-14-25-16-7-17-26-22(27)18-20-10-5-9-19-8-1-2-11-21(19)20/h1-2,5,8-11,24-25H,3-4,6-7,12-18,23H2,(H,26,27)
4.3 InChlKey
ZUINPPQIQARTKX-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C2C(=C1)C=CC=C2CC(=O)NCCCNCCCCNCCCN
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
