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
1.0968 -0.1524 -2.7603 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2045 -0.1750 1.9651 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8131 -0.8835 0.1314 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0519 -0.4736 1.3067 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5629 -0.7782 1.1055 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0389 -0.0255 -0.1102 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6124 -2.3076 -0.1405 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2365 -0.5965 0.3144 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4843 -0.4030 -0.4088 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1294 1.4884 -0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1412 -2.5627 -0.4528 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0730 -3.1436 1.0503 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4229 0.8919 0.5913 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0259 -1.0277 -0.9184 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3144 -0.6962 0.6541 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9228 -0.4420 -1.7162 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2609 2.0625 -0.5585 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8560 2.2300 0.5936 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6408 -1.0436 0.3977 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2491 -0.7895 -1.9727 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1081 -1.0903 -0.9157 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4146 3.4466 -0.4772 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7023 3.6139 0.6750 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5598 -1.3649 1.5274 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4330 4.2223 0.1396 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1308 0.5996 1.4956 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4032 -0.9322 2.2387 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1957 -1.7533 1.4099 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1383 -0.2358 1.9727 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5488 -0.2590 -0.9950 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1579 -2.6232 -1.0359 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6621 -1.1035 1.1879 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6860 -2.0115 -1.2674 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2304 -3.5072 -1.0324 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4918 -3.0149 0.2964 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1398 -3.0597 1.2704 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9176 -4.2038 0.8087 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5036 -2.9761 1.9687 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0376 1.2153 1.5621 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4955 1.1237 0.6234 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0067 1.5193 -0.1994 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0346 -0.5982 -0.8944 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5549 -0.6821 -1.8460 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1663 -2.1116 -0.9738 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9807 -0.6522 1.6854 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0041 1.4793 -1.0883 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7409 1.8026 1.0474 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6195 -0.8274 -2.9936 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1397 -1.3578 -1.1283 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2929 3.9212 -0.9049 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4636 4.2180 1.1600 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3232 -2.0882 1.2201 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0116 -1.8010 2.3698 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5520 5.3001 0.2016 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4479 0.5181 -2.4944 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7924 -0.4230 2.6989 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-[(1S)-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-/m0/s1
4.3 InChlKey
DUXZAXCGJSBGDW-FQEVSTJZSA-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
