3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 57 0 1 0 0 0 0 0999 V2000
4.4205 -0.5806 -0.8304 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3070 -0.8695 1.1762 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4792 -0.1356 0.0860 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5414 -0.6103 -1.9371 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7019 2.1555 0.5184 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9414 1.2892 0.4909 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4948 1.9220 1.7772 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3450 1.5513 0.3997 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8468 -0.1676 0.3329 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0287 0.7567 -0.7021 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3906 1.7814 1.3905 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1964 0.4218 0.1778 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2419 0.1918 -0.8131 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8801 1.2166 1.2795 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6554 0.7349 0.0539 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6765 -1.5649 0.0291 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9193 1.2925 -1.3518 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6353 -2.2066 1.4229 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3748 -1.9907 -1.0704 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1636 0.1816 -2.3746 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0717 2.2983 -1.3647 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7192 -1.6473 2.3459 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7202 -3.7324 1.3564 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0486 -2.2879 -2.3931 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8127 3.1408 0.0697 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8118 1.7392 0.0186 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0828 2.7496 2.1592 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0826 1.2952 2.5591 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7645 0.5891 -1.4854 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6219 2.4001 2.2535 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6047 1.3979 2.0691 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5444 1.5633 0.7639 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5449 0.1848 0.3851 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9290 -2.0748 -0.5837 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6412 -1.8019 -0.4371 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0223 1.8360 -1.6779 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6671 -1.9661 1.8830 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8965 -2.5159 -0.2625 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3305 -2.3210 -1.1043 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1704 -0.7534 -2.6423 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4806 -0.9093 -2.1336 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3149 -0.4849 -2.5010 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3741 0.6126 -3.3600 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0307 -0.4250 -2.0908 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8726 3.1245 -0.6742 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2092 2.7232 -2.3645 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0119 1.8238 -1.0642 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5693 -0.5828 2.5487 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7020 -2.1597 3.3143 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7167 -1.7840 1.9152 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9094 -4.1404 0.7437 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6380 -4.1729 2.3556 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6713 -4.0550 0.9196 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5481 -1.7550 -3.2084 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0887 -1.9460 -2.3812 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0314 -3.3598 -2.6087 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 19 1 0 0 0 0
2 9 2 0 0 0 0
3 12 1 0 0 0 0
3 15 1 0 0 0 0
3 16 1 0 0 0 0
4 13 1 0 0 0 0
4 40 1 0 0 0 0
4 41 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
5 25 1 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 26 1 0 0 0 0
7 27 1 0 0 0 0
7 28 1 0 0 0 0
8 10 2 0 0 0 0
8 11 1 0 0 0 0
10 13 1 0 0 0 0
10 29 1 0 0 0 0
11 14 2 0 0 0 0
11 30 1 0 0 0 0
12 13 2 0 0 0 0
12 14 1 0 0 0 0
14 31 1 0 0 0 0
15 17 1 0 0 0 0
15 32 1 0 0 0 0
15 33 1 0 0 0 0
16 18 1 0 0 0 0
16 34 1 0 0 0 0
16 35 1 0 0 0 0
17 20 1 0 0 0 0
17 21 1 0 0 0 0
17 36 1 0 0 0 0
18 22 1 0 0 0 0
18 23 1 0 0 0 0
18 37 1 0 0 0 0
19 24 1 0 0 0 0
19 38 1 0 0 0 0
19 39 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 48 1 0 0 0 0
22 49 1 0 0 0 0
22 50 1 0 0 0 0
23 51 1 0 0 0 0
23 52 1 0 0 0 0
23 53 1 0 0 0 0
24 54 1 0 0 0 0
24 55 1 0 0 0 0
24 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
ethyl (1R,2S)-2-[3-amino-4-[bis(2-methylpropyl)amino]phenyl]cyclopropane-1-carboxylate
4.2 InChl
InChI=1S/C20H32N2O2/c1-6-24-20(23)17-10-16(17)15-7-8-19(18(21)9-15)22(11-13(2)3)12-14(4)5/h7-9,13-14,16-17H,6,10-12,21H2,1-5H3/t16-,17-/m1/s1
4.3 InChlKey
MKKTUXIYRXLMRN-IAGOWNOFSA-N
4.4 Canonical SMILES
CCOC(=O)C1CC1C2=CC(=C(C=C2)N(CC(C)C)CC(C)C)N
4.5 lsomeric SMILES
CCOC(=O)[C@@H]1C[C@@H]1C2=CC(=C(C=C2)N(CC(C)C)CC(C)C)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
