3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
69 71 0 1 0 0 0 0 0999 V2000
0.9016 1.7490 -0.6659 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0284 -0.4166 -3.8609 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1762 -3.4006 0.1397 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2188 -1.9427 0.1001 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9940 -1.3578 0.8329 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0113 0.1933 0.8096 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9692 -3.9684 -0.9517 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6599 -3.8946 1.4299 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2807 0.7610 -0.5781 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9435 0.8074 1.8499 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2558 -3.1699 -1.1419 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1377 -3.9806 -2.2305 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1097 -5.2959 1.6756 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1856 -3.8917 1.4593 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3092 1.5092 -1.2431 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5149 0.5249 -1.1842 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0880 0.1197 2.2537 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6514 2.0570 2.3970 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7773 1.0373 -2.4547 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5717 2.0215 -2.5136 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8056 1.7855 -3.1194 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9401 0.6815 3.2045 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5035 2.6186 3.3478 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0965 0.7851 -3.1031 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6478 1.9310 3.7515 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0545 1.2730 -1.3574 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2783 1.6033 -0.5544 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9387 2.8153 -0.7562 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7554 0.6987 0.3942 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0763 3.1225 -0.0098 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8929 1.0061 1.1407 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5532 2.2181 0.9386 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1194 -1.5114 0.5489 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1648 -1.5741 -0.9298 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9087 -1.7688 0.3861 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9833 -1.6835 1.8796 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0036 0.4896 1.1329 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2150 -5.0210 -0.7700 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2980 -3.2810 2.2617 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0613 -3.8605 -1.4248 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6634 -2.5272 -0.3697 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1504 -2.4963 -2.0046 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6998 -4.4538 -3.0438 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7829 -4.5587 -2.0903 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1463 -2.9798 -2.5715 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4970 -6.0424 0.9755 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9842 -5.3041 1.6087 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3749 -5.6345 2.6838 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6954 -4.5727 0.7737 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6223 -2.8904 1.4859 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4766 -4.2936 2.4428 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2779 -0.0625 -0.6807 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3566 -0.8475 1.8414 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7635 2.6038 2.0907 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1648 2.6215 -3.0406 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9990 2.1917 -4.1088 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8331 0.1479 3.5168 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2762 3.5917 3.7733 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3709 1.6094 -3.7706 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8909 0.6873 -2.3548 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3119 2.3688 4.4911 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1391 1.7333 -2.3491 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9805 0.1883 -1.5051 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9024 -0.5475 -4.2664 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5753 3.5293 -1.4906 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2491 -0.2468 0.5641 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5902 4.0664 -0.1664 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2638 0.3022 1.8800 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4386 2.4575 1.5203 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 26 1 0 0 0 0
2 24 1 0 0 0 0
2 64 1 0 0 0 0
3 4 1 0 0 0 0
3 7 1 0 0 0 0
3 8 1 0 0 0 0
4 5 1 0 0 0 0
4 33 1 0 0 0 0
4 34 1 0 0 0 0
5 6 1 0 0 0 0
5 35 1 0 0 0 0
5 36 1 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
6 37 1 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
7 38 1 0 0 0 0
8 13 1 0 0 0 0
8 14 1 0 0 0 0
8 39 1 0 0 0 0
9 15 2 0 0 0 0
9 16 1 0 0 0 0
10 17 2 0 0 0 0
10 18 1 0 0 0 0
11 40 1 0 0 0 0
11 41 1 0 0 0 0
11 42 1 0 0 0 0
12 43 1 0 0 0 0
12 44 1 0 0 0 0
12 45 1 0 0 0 0
13 46 1 0 0 0 0
13 47 1 0 0 0 0
13 48 1 0 0 0 0
14 49 1 0 0 0 0
14 50 1 0 0 0 0
14 51 1 0 0 0 0
15 20 1 0 0 0 0
16 19 2 0 0 0 0
16 52 1 0 0 0 0
17 22 1 0 0 0 0
17 53 1 0 0 0 0
18 23 2 0 0 0 0
18 54 1 0 0 0 0
19 21 1 0 0 0 0
19 24 1 0 0 0 0
20 21 2 0 0 0 0
20 55 1 0 0 0 0
21 56 1 0 0 0 0
22 25 2 0 0 0 0
22 57 1 0 0 0 0
23 25 1 0 0 0 0
23 58 1 0 0 0 0
24 59 1 0 0 0 0
24 60 1 0 0 0 0
25 61 1 0 0 0 0
26 27 1 0 0 0 0
26 62 1 0 0 0 0
26 63 1 0 0 0 0
27 28 2 0 0 0 0
27 29 1 0 0 0 0
28 30 1 0 0 0 0
28 65 1 0 0 0 0
29 31 2 0 0 0 0
29 66 1 0 0 0 0
30 32 2 0 0 0 0
30 67 1 0 0 0 0
31 32 1 0 0 0 0
31 68 1 0 0 0 0
32 69 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-phenylmethoxyphenyl]methanol
4.2 InChl
InChI=1S/C29H37NO2/c1-22(2)30(23(3)4)18-17-27(26-13-9-6-10-14-26)28-19-25(20-31)15-16-29(28)32-21-24-11-7-5-8-12-24/h5-16,19,22-23,27,31H,17-18,20-21H2,1-4H3/t27-/m1/s1
4.3 InChlKey
GVKBRMPULOEHLO-HHHXNRCGSA-N
4.4 Canonical SMILES
CC(C)N(CCC(C1=CC=CC=C1)C2=C(C=CC(=C2)CO)OCC3=CC=CC=C3)C(C)C
4.5 lsomeric SMILES
CC(C)N(CC[C@H](C1=CC=CC=C1)C2=C(C=CC(=C2)CO)OCC3=CC=CC=C3)C(C)C
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
