3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 50 0 1 0 0 0 0 0999 V2000
3.8638 -1.3970 0.8360 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5644 0.7539 0.4358 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7599 0.1322 0.0916 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9874 0.7345 0.0968 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4231 -0.3828 -0.8808 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9403 2.0736 -0.6706 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0193 0.8442 1.2341 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9594 -1.6831 -0.2379 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5757 0.4927 0.6605 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3648 -0.5118 1.8326 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4302 0.3455 -0.4672 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5043 3.1969 0.2605 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2995 2.3723 -1.2889 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7978 -2.4334 -1.2902 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8541 -2.6424 0.2241 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7555 0.0197 -0.9651 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1281 -0.2088 -0.3936 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0209 -1.2108 -0.5553 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1286 -0.8491 0.2478 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8018 0.3536 0.8298 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6893 -0.6037 -1.6601 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2893 -0.0243 -1.4396 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2516 2.0399 -1.5197 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6565 1.4807 2.0484 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9714 1.2592 0.9027 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2689 1.2710 1.3673 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5544 -0.4143 1.2689 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1568 -0.3867 2.5791 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5164 -0.9617 2.3563 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2051 -0.5195 -1.0941 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4817 1.2341 -1.0984 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1395 3.3158 1.1415 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5640 4.1524 -0.2767 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4606 3.1208 0.5749 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1428 2.4184 -0.6004 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2584 3.3763 -1.7351 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5538 1.7299 -2.1353 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2162 -3.3567 -0.8721 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2030 -2.6909 -2.1729 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6574 -1.8335 -1.6117 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3039 -2.2866 1.0944 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1380 -2.8427 -0.5798 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2873 -3.6001 0.5377 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9991 0.9129 0.7034 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5097 -0.8165 -1.6311 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7847 0.9330 -1.5723 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9119 -2.0958 -1.1653 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0500 -1.3964 0.3855 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3129 1.0177 1.5115 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 10 1 0 0 0 0
2 17 1 0 0 0 0
2 20 1 0 0 0 0
3 11 1 0 0 0 0
3 16 1 0 0 0 0
3 44 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 7 1 0 0 0 0
4 9 1 0 0 0 0
5 8 1 0 0 0 0
5 21 1 0 0 0 0
5 22 1 0 0 0 0
6 12 1 0 0 0 0
6 13 1 0 0 0 0
6 23 1 0 0 0 0
7 10 1 0 0 0 0
7 24 1 0 0 0 0
7 25 1 0 0 0 0
8 14 1 0 0 0 0
8 15 1 0 0 0 0
9 11 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
16 17 1 0 0 0 0
16 45 1 0 0 0 0
16 46 1 0 0 0 0
17 18 2 0 0 0 0
18 19 1 0 0 0 0
18 47 1 0 0 0 0
19 20 2 0 0 0 0
19 48 1 0 0 0 0
20 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[(4R)-2,2-dimethyl-4-propan-2-yloxan-4-yl]-N-(furan-2-ylmethyl)ethanamine
4.2 InChl
InChI=1S/C17H29NO2/c1-14(2)17(8-11-20-16(3,4)13-17)7-9-18-12-15-6-5-10-19-15/h5-6,10,14,18H,7-9,11-13H2,1-4H3/t17-/m1/s1
4.3 InChlKey
ZJLQNGZFFWDROY-QGZVFWFLSA-N
4.4 Canonical SMILES
CC(C)[C@@]1(CCOC(C1)(C)C)CCNCC2=CC=CO2
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
