3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 47 0 1 0 0 0 0 0999 V2000
3.9934 0.5350 -0.1642 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8487 -1.4150 -0.9343 N 0 0 1 0 0 0 0 0 0 0 0 0
-3.3855 2.4824 0.8138 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9389 -3.6688 1.8346 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4927 -0.2329 -1.5058 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5762 0.8954 -0.5123 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4946 1.5217 0.1552 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7798 -2.1350 -0.0663 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0853 1.2668 0.0737 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7334 1.5093 -0.0863 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0238 2.4991 0.9687 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3570 -2.2925 -1.9959 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0102 -2.9645 0.9573 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5769 1.3977 -1.1468 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6231 0.8898 1.2147 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6560 0.7753 -0.0854 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9477 1.1522 -1.2264 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9937 0.6442 1.1352 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4403 -0.7716 0.1952 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3855 -0.6686 1.3827 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1094 -1.4201 -1.0071 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4877 -0.4738 -1.9042 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9123 0.1450 -2.3583 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4697 -2.7623 -0.6472 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4096 -1.4354 0.4984 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7709 1.3426 -0.3405 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5623 3.2078 1.6433 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8272 -3.1606 -1.5919 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6294 -1.7626 -2.6216 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1645 -2.6515 -2.6446 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0337 3.0941 1.2902 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3631 -2.3190 1.5627 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3734 -3.7100 0.4718 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0451 1.6982 -2.0463 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1250 0.7786 2.1751 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4587 1.2567 -2.1797 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5306 0.3597 2.0354 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5973 -1.4145 0.4831 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5178 -2.9950 2.3344 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4132 -4.1756 2.5457 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8866 -0.2060 2.2402 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7525 -1.6542 1.6852 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2457 -0.0343 1.1416 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4678 -2.4264 -0.7703 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4071 -1.4877 -1.8450 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9565 -0.8184 -1.3547 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 19 1 0 0 0 0
2 5 1 0 0 0 0
2 8 1 0 0 0 0
2 12 1 0 0 0 0
3 10 1 0 0 0 0
3 11 1 0 0 0 0
3 31 1 0 0 0 0
4 13 1 0 0 0 0
4 39 1 0 0 0 0
4 40 1 0 0 0 0
5 6 1 0 0 0 0
5 22 1 0 0 0 0
5 23 1 0 0 0 0
6 7 1 0 0 0 0
6 10 2 0 0 0 0
7 9 1 0 0 0 0
7 11 2 0 0 0 0
8 13 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 14 2 0 0 0 0
9 15 1 0 0 0 0
10 26 1 0 0 0 0
11 27 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 17 1 0 0 0 0
14 34 1 0 0 0 0
15 18 2 0 0 0 0
15 35 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
17 36 1 0 0 0 0
18 37 1 0 0 0 0
19 20 1 0 0 0 0
19 21 1 0 0 0 0
19 38 1 0 0 0 0
20 41 1 0 0 0 0
20 42 1 0 0 0 0
20 43 1 0 0 0 0
21 44 1 0 0 0 0
21 45 1 0 0 0 0
21 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N'-methyl-N'-[[4-(4-propan-2-yloxyphenyl)-1H-pyrrol-3-yl]methyl]ethane-1,2-diamine
4.2 InChl
InChI=1S/C17H25N3O/c1-13(2)21-16-6-4-14(5-7-16)17-11-19-10-15(17)12-20(3)9-8-18/h4-7,10-11,13,19H,8-9,12,18H2,1-3H3
4.3 InChlKey
FMTVWAGUJRUAKE-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)OC1=CC=C(C=C1)C2=CNC=C2CN(C)CCN
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
