3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 55 0 1 0 0 0 0 0999 V2000
-3.6112 -2.0175 0.7521 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3089 0.2717 -0.8827 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6476 -0.5263 -0.0759 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1667 -0.5716 -0.0803 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1611 -1.2495 -1.0711 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6077 -1.4108 -0.5464 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3427 -1.3114 1.2739 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2799 -0.8410 -0.5679 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7975 -1.3707 1.7250 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3213 0.9608 -0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4085 -0.1017 -0.5325 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3511 -2.3979 -1.4637 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2970 -0.2757 0.4127 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5997 1.5815 1.1935 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1821 1.7156 -1.1824 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8003 -0.3202 0.0205 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7399 2.9684 1.2469 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3220 3.1024 -1.1288 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6400 0.0350 0.8298 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6009 3.7288 0.0858 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0358 -0.2283 0.3340 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0840 -0.8807 0.8843 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1204 -0.7855 -0.0748 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5992 -0.0754 -1.1311 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7716 -2.2587 -1.2712 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1727 -0.7400 -2.0423 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9958 -2.3478 1.1550 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7480 -0.8798 2.0847 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4482 -0.4277 -1.5707 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4445 -1.9234 -0.6669 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8587 -1.9730 2.6382 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2329 -0.4019 1.9752 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4691 0.3302 -1.5385 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9392 0.6480 0.1044 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3091 -2.7204 -1.0426 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7730 -3.3232 -1.5795 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5181 -1.9808 -2.4623 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1702 0.8029 0.5470 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2054 -0.7551 1.3911 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6798 1.0555 2.1356 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9712 1.2547 -2.1425 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2950 0.6494 0.1494 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4330 -0.8984 -0.6587 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7951 -0.8083 0.9997 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7552 -0.1090 -1.0007 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9484 3.4579 2.1938 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2150 3.6945 -2.0329 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5341 -0.4049 1.8290 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5091 1.1199 0.9269 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7081 4.8087 0.1279 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1219 -1.3691 1.8472 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1220 -1.1844 -0.0051 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9954 0.2489 -2.0823 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 9 1 0 0 0 0
2 21 1 0 0 0 0
2 24 1 0 0 0 0
3 13 1 0 0 0 0
3 19 1 0 0 0 0
3 45 1 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
4 8 1 0 0 0 0
4 10 1 0 0 0 0
5 6 1 0 0 0 0
5 25 1 0 0 0 0
5 26 1 0 0 0 0
6 11 1 0 0 0 0
6 12 1 0 0 0 0
7 9 1 0 0 0 0
7 27 1 0 0 0 0
7 28 1 0 0 0 0
8 13 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 14 2 0 0 0 0
10 15 1 0 0 0 0
11 16 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
14 17 1 0 0 0 0
14 40 1 0 0 0 0
15 18 2 0 0 0 0
15 41 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
17 20 2 0 0 0 0
17 46 1 0 0 0 0
18 20 1 0 0 0 0
18 47 1 0 0 0 0
19 21 1 0 0 0 0
19 48 1 0 0 0 0
19 49 1 0 0 0 0
20 50 1 0 0 0 0
21 22 2 0 0 0 0
22 23 1 0 0 0 0
22 51 1 0 0 0 0
23 24 2 0 0 0 0
23 52 1 0 0 0 0
24 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[(2S,4S)-2-ethyl-2-methyl-4-phenyloxan-4-yl]-N-(furan-2-ylmethyl)ethanamine
4.2 InChl
InChI=1S/C21H29NO2/c1-3-20(2)17-21(12-15-24-20,18-8-5-4-6-9-18)11-13-22-16-19-10-7-14-23-19/h4-10,14,22H,3,11-13,15-17H2,1-2H3/t20-,21-/m0/s1
4.3 InChlKey
APRDXPRFHJTFDV-SFTDATJTSA-N
4.4 Canonical SMILES
CC[C@]1(C[C@@](CCO1)(CCNCC2=CC=CO2)C3=CC=CC=C3)C
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
