3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 52 0 1 0 0 0 0 0999 V2000
3.8138 -0.2107 -0.0346 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3198 -1.6861 -0.3810 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9829 -1.2255 -1.1517 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0877 1.7619 -0.0608 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3740 1.8802 -1.0187 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3351 3.3728 -0.8692 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1036 2.6291 -1.2959 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4668 1.0292 0.2009 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8771 -1.0581 1.1054 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1615 -2.3783 0.8030 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7146 -2.1979 0.4904 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9876 -0.2050 -1.2699 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0304 0.6529 -0.0032 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1886 2.5938 1.1306 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6322 -0.8683 -1.5045 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7696 -2.2340 1.5158 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3065 -1.9906 -0.8272 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9915 -1.8556 -0.0943 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4860 1.9017 2.2942 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5857 3.9708 0.8669 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5836 -2.0629 1.2235 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0464 -1.8194 -1.1196 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9133 1.4669 -1.8618 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8485 3.9673 -1.6151 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3464 3.7990 0.1264 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2891 2.5527 -0.5860 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7895 2.7236 -2.3282 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5232 0.8486 0.4311 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0060 1.5242 1.0646 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9255 -1.2642 1.3504 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4068 -0.5598 1.9618 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6524 -2.8701 -0.0470 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2779 -3.0595 1.6550 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2454 0.4000 -2.1474 H 1 0 0 0 0 0 0 0 0 0 0 0
-5.0537 1.0339 0.1155 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.8506 0.0081 0.8641 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.2407 2.7595 1.3970 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2885 2.3200 -0.8906 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6907 -1.5142 -2.3886 H 1 0 0 0 0 0 0 0 0 0 0 0
-1.8828 -0.0853 -1.6735 H 1 0 0 0 0 0 0 0 0 0 0 0
1.0751 -2.3919 2.5467 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0317 -1.9661 -1.6364 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4708 2.5552 3.1739 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9881 0.9777 2.5961 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4456 1.6588 2.0481 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6639 4.6051 1.7565 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1087 4.4804 0.0500 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5257 3.8995 0.5980 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3155 -2.0896 2.0261 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3239 -1.6896 -2.1614 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8450 -0.7852 -1.0593 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 9 1 0 0 0 0
2 15 1 0 0 0 0
2 18 1 0 0 0 0
3 12 1 0 0 0 0
3 51 1 0 0 0 0
4 13 1 0 0 0 0
4 14 1 0 0 0 0
4 38 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
5 23 1 0 0 0 0
6 7 1 0 0 0 0
6 24 1 0 0 0 0
6 25 1 0 0 0 0
7 26 1 0 0 0 0
7 27 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 10 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 11 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 16 2 0 0 0 0
11 17 1 0 0 0 0
12 13 1 0 0 0 0
12 15 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
14 19 1 0 0 0 0
14 20 1 0 0 0 0
14 37 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 21 1 0 0 0 0
16 41 1 0 0 0 0
17 22 2 0 0 0 0
17 42 1 0 0 0 0
18 21 2 0 0 0 0
18 22 1 0 0 0 0
19 43 1 0 0 0 0
19 44 1 0 0 0 0
19 45 1 0 0 0 0
20 46 1 0 0 0 0
20 47 1 0 0 0 0
20 48 1 0 0 0 0
21 49 1 0 0 0 0
22 50 1 0 0 0 0
M ISO 5 34 2 35 2 36 2 39 2 40 2
4. 国际命名与标识
4.1 IUPAC Name
1-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-1,1,2,3,3-pentadeuterio-3-(propan-2-ylamino)propan-2-ol
4.2 InChl
InChI=1S/C18H29NO3/c1-14(2)19-11-17(20)13-22-18-7-5-15(6-8-18)9-10-21-12-16-3-4-16/h5-8,14,16-17,19-20H,3-4,9-13H2,1-2H3/i11D2,13D2,17D
4.3 InChlKey
NWIUTZDMDHAVTP-FFNOJTKMSA-N
4.4 Canonical SMILES
CC(C)NCC(COC1=CC=C(C=C1)CCOCC2CC2)O
4.5 lsomeric SMILES
[2H]C([2H])(C([2H])(C([2H])([2H])OC1=CC=C(C=C1)CCOCC2CC2)O)NC(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
