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
0.7544 -0.4464 -2.3829 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2382 -4.3246 2.1115 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5815 0.6470 0.1514 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7408 0.2348 1.2704 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4122 0.9992 1.2438 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3981 0.7378 -0.0530 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8189 2.0907 0.1908 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8528 -0.0779 0.1686 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5282 -0.7442 -0.3805 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7575 1.4307 -0.0715 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5104 2.8527 0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5182 2.4772 1.4875 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6110 -1.5821 0.1484 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7258 0.3565 -1.0016 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2365 -1.5454 0.4923 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0585 -1.2436 -1.5250 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2874 1.8188 -1.2830 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4094 1.6445 1.1237 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3632 -2.9050 0.2076 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0684 -2.6034 -1.8095 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7793 -3.4340 -0.9433 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5302 2.4519 -1.3002 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6522 2.2776 1.1064 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1233 -3.7940 1.1327 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2126 2.6813 -0.1056 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5026 -0.8313 1.2152 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2214 0.3529 2.2489 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3601 1.9554 1.7542 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1309 0.4390 2.0264 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1275 1.1552 -0.8938 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4377 2.4100 -0.6542 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4206 0.0951 1.0900 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9452 2.6832 -0.8896 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9027 3.8410 -0.3030 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9855 3.2728 0.8763 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5108 2.0381 1.6123 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6916 3.5618 1.4783 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9295 2.2929 2.3905 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2271 -1.9652 1.0991 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5523 -2.1173 -0.0258 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9275 -1.8749 -0.6554 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5606 -0.3417 -1.1368 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1669 0.3691 -1.9446 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1860 1.3376 -0.8482 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6921 -1.1483 1.3939 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7659 1.6458 -2.2191 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0213 1.3359 2.0866 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3849 -3.0217 -2.7041 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8693 -4.4918 -1.1753 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9666 2.7660 -2.2438 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1858 2.4533 2.0360 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5876 -4.6239 0.5885 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9230 -3.2431 1.6401 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1807 3.1733 -0.1190 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1946 0.3129 -2.6171 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7672 -4.8960 2.6940 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 55 1 0 0 0 0
2 24 1 0 0 0 0
2 56 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 26 1 0 0 0 0
4 27 1 0 0 0 0
5 6 1 0 0 0 0
5 28 1 0 0 0 0
5 29 1 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
6 30 1 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
7 31 1 0 0 0 0
8 13 1 0 0 0 0
8 14 1 0 0 0 0
8 32 1 0 0 0 0
9 15 1 0 0 0 0
9 16 2 0 0 0 0
10 17 2 0 0 0 0
10 18 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
15 19 2 0 0 0 0
15 45 1 0 0 0 0
16 20 1 0 0 0 0
17 22 1 0 0 0 0
17 46 1 0 0 0 0
18 23 2 0 0 0 0
18 47 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 48 1 0 0 0 0
21 49 1 0 0 0 0
22 25 2 0 0 0 0
22 50 1 0 0 0 0
23 25 1 0 0 0 0
23 51 1 0 0 0 0
24 52 1 0 0 0 0
24 53 1 0 0 0 0
25 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenol
4.2 InChl
InChI=1S/C22H31NO2/c1-16(2)23(17(3)4)13-12-20(19-8-6-5-7-9-19)21-14-18(15-24)10-11-22(21)25/h5-11,14,16-17,20,24-25H,12-13,15H2,1-4H3/t20-/m1/s1
4.3 InChlKey
DUXZAXCGJSBGDW-HXUWFJFHSA-N
4.4 Canonical SMILES
CC(C)N(CCC(C1=CC=CC=C1)C2=C(C=CC(=C2)CO)O)C(C)C
4.5 lsomeric SMILES
CC(C)N(CC[C@H](C1=CC=CC=C1)C2=C(C=CC(=C2)CO)O)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
