3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
67 68 0 1 0 0 0 0 0999 V2000
-5.8201 0.7811 -0.1219 Si 0 0 0 0 0 0 0 0 0 0 0 0
-4.2438 0.2750 0.1656 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2778 -0.2593 -0.1352 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8499 -0.4693 -0.4101 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8690 0.4648 0.3439 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3388 -1.4361 -0.3379 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6442 0.7183 0.5387 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6634 -0.7233 -0.6045 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6801 1.4313 0.2717 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1556 -1.1949 -0.0913 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1741 1.1909 0.0237 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0401 -0.6297 0.1215 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4042 -2.3320 -1.0764 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4139 -0.7809 0.6088 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.2995 2.1921 1.0263 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9847 1.3932 -1.8963 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4818 -0.1364 -0.1323 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9475 -1.1716 1.5656 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7280 -1.7796 -0.8616 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7058 -0.1043 0.1955 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1565 -0.6417 2.1109 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6986 1.2352 -0.1933 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9021 -0.8216 0.2040 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8876 1.8576 -0.5738 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0911 -0.1993 -0.1764 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0838 1.1403 -0.5652 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9009 -0.0737 -1.4353 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9389 0.0651 1.3651 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3781 -1.9159 0.6482 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2464 -2.2337 -1.0819 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4500 1.4534 0.4314 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6636 0.3737 1.5808 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6843 -0.3780 -1.6463 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4785 -1.4483 -0.4950 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8095 2.2368 1.0044 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6421 1.9050 -0.7177 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0426 -1.6373 0.9040 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1404 1.5870 -0.9995 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3015 2.0305 0.7190 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5315 -0.1071 -1.1120 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3371 -1.9851 -2.1143 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6782 -3.1405 -0.9446 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3824 -2.8064 -0.9583 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5595 -1.8467 0.4018 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3196 2.5328 0.8289 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6290 3.0448 0.8828 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2338 1.8819 2.0729 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3320 2.2554 -2.0628 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0104 1.7038 -2.1131 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7006 0.6111 -2.6058 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1971 -0.9569 0.0044 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6201 0.2378 -1.1530 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7769 0.6594 0.5612 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6434 -2.0064 1.7122 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9421 -1.5428 1.7987 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2015 -0.4071 2.3093 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4177 -2.6185 -0.7086 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7110 -2.1677 -0.7271 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8306 -1.4675 -1.9075 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0404 -0.9489 2.6829 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3258 -1.2569 2.4668 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9474 0.3996 2.3850 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7877 1.8274 -0.1924 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9233 -1.8650 0.5071 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8830 2.9019 -0.8722 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0227 -0.7574 -0.1690 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0098 1.6251 -0.8602 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 12 1 0 0 0 0
1 15 1 0 0 0 0
1 16 1 0 0 0 0
2 11 1 0 0 0 0
3 10 1 0 0 0 0
3 14 1 0 0 0 0
3 40 1 0 0 0 0
4 6 1 0 0 0 0
4 7 1 0 0 0 0
4 10 1 0 0 0 0
4 27 1 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
5 11 1 0 0 0 0
5 28 1 0 0 0 0
6 8 1 0 0 0 0
6 29 1 0 0 0 0
6 30 1 0 0 0 0
7 9 1 0 0 0 0
7 31 1 0 0 0 0
7 32 1 0 0 0 0
8 33 1 0 0 0 0
8 34 1 0 0 0 0
9 35 1 0 0 0 0
9 36 1 0 0 0 0
10 13 1 0 0 0 0
10 37 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
12 17 1 0 0 0 0
12 18 1 0 0 0 0
12 19 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
13 43 1 0 0 0 0
14 20 1 0 0 0 0
14 21 1 0 0 0 0
14 44 1 0 0 0 0
15 45 1 0 0 0 0
15 46 1 0 0 0 0
15 47 1 0 0 0 0
16 48 1 0 0 0 0
16 49 1 0 0 0 0
16 50 1 0 0 0 0
17 51 1 0 0 0 0
17 52 1 0 0 0 0
17 53 1 0 0 0 0
18 54 1 0 0 0 0
18 55 1 0 0 0 0
18 56 1 0 0 0 0
19 57 1 0 0 0 0
19 58 1 0 0 0 0
19 59 1 0 0 0 0
20 22 2 0 0 0 0
20 23 1 0 0 0 0
21 60 1 0 0 0 0
21 61 1 0 0 0 0
21 62 1 0 0 0 0
22 24 1 0 0 0 0
22 63 1 0 0 0 0
23 25 2 0 0 0 0
23 64 1 0 0 0 0
24 26 2 0 0 0 0
24 65 1 0 0 0 0
25 26 1 0 0 0 0
25 66 1 0 0 0 0
26 67 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R)-1-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohexyl]-N-[(1R)-1-phenylethyl]ethanamine
4.2 InChl
InChI=1S/C23H41NOSi/c1-18(21-11-9-8-10-12-21)24-19(2)22-15-13-20(14-16-22)17-25-26(6,7)23(3,4)5/h8-12,18-20,22,24H,13-17H2,1-7H3/t18-,19-,20?,22?/m1/s1
4.3 InChlKey
HSNLWMTVQLXSCZ-NDUMYTTKSA-N
4.4 Canonical SMILES
CC(C1CCC(CC1)CO[Si](C)(C)C(C)(C)C)NC(C)C2=CC=CC=C2
4.5 lsomeric SMILES
C[C@H](C1CCC(CC1)CO[Si](C)(C)C(C)(C)C)N[C@H](C)C2=CC=CC=C2
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
