3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 56 0 1 0 0 0 0 0999 V2000
-4.6900 1.6473 -0.0950 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8646 -0.5276 0.0872 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6457 -1.1622 0.5849 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9224 -1.9689 -0.5129 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7658 -0.1868 1.1978 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5443 0.6806 -0.6870 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0356 0.4746 0.6504 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8369 1.3258 -1.1991 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4022 -2.5686 0.0109 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8074 -3.1039 -1.0460 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9626 0.9004 1.7808 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5446 2.6176 -1.9502 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5488 -1.5875 0.0511 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7979 1.1978 0.1618 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6673 0.2261 0.1242 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3830 -1.4444 -1.0577 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7739 -0.8236 1.1964 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4421 -0.5376 -1.0213 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8332 0.0831 1.2329 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6516 2.2794 -0.9532 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1671 0.4817 -0.0545 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9527 1.9965 1.4986 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9830 -0.4120 1.0303 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8972 -1.8646 1.3916 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6842 -1.3172 -1.3621 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2595 0.4918 1.8976 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0455 -1.0933 1.7480 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9151 0.4406 -1.5502 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9961 1.3970 -0.0601 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5790 -0.2166 -0.0071 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3700 0.6418 -1.8725 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7093 -3.4092 -0.6264 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2563 -3.0078 1.0068 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0793 -3.8021 -0.2470 H 1 0 0 0 0 0 0 0 0 0 0 0
-1.2868 -3.6694 -1.8266 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.7304 -2.7168 -1.4892 H 1 0 0 0 0 0 0 0 0 0 0 0
-6.8580 1.3851 1.3768 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2727 0.0430 2.3857 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4761 1.6342 2.4330 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9016 2.4375 -2.8170 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4772 3.0760 -2.2965 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0584 3.3509 -1.2972 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2160 -2.0317 -1.9567 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1376 -0.9314 2.0707 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0751 -0.4455 -1.8992 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9635 0.6497 2.1482 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4667 3.0109 -0.9086 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6680 1.8383 -1.9559 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7053 2.8228 -0.8466 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0013 1.1908 0.0016 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3283 -0.2887 0.7088 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2236 -0.0063 -1.0337 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8030 2.6877 1.4494 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0623 2.5994 1.7118 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1330 1.3272 2.3478 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 8 1 0 0 0 0
2 3 1 0 0 0 0
2 5 1 0 0 0 0
2 6 1 0 0 0 0
3 4 1 0 0 0 0
3 23 1 0 0 0 0
3 24 1 0 0 0 0
4 9 1 0 0 0 0
4 10 1 0 0 0 0
4 25 1 0 0 0 0
5 7 1 0 0 0 0
5 26 1 0 0 0 0
5 27 1 0 0 0 0
6 8 1 0 0 0 0
6 28 1 0 0 0 0
6 29 1 0 0 0 0
7 11 1 0 0 0 0
7 30 1 0 0 0 0
8 12 1 0 0 0 0
8 31 1 0 0 0 0
9 13 1 0 0 0 0
9 32 1 0 0 0 0
9 33 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
10 36 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
12 42 1 0 0 0 0
13 16 2 0 0 0 0
13 17 1 0 0 0 0
14 15 1 0 0 0 0
14 20 1 0 0 0 0
14 21 1 0 0 0 0
14 22 1 0 0 0 0
15 18 2 0 0 0 0
15 19 1 0 0 0 0
16 18 1 0 0 0 0
16 43 1 0 0 0 0
17 19 2 0 0 0 0
17 44 1 0 0 0 0
18 45 1 0 0 0 0
19 46 1 0 0 0 0
20 47 1 0 0 0 0
20 48 1 0 0 0 0
20 49 1 0 0 0 0
21 50 1 0 0 0 0
21 51 1 0 0 0 0
21 52 1 0 0 0 0
22 53 1 0 0 0 0
22 54 1 0 0 0 0
22 55 1 0 0 0 0
M ISO 3 34 2 35 2 36 2
4. 国际命名与标识
4.1 IUPAC Name
(2R,6S)-4-[2-[(4-tert-butylphenyl)methyl]-3,3,3-trideuteriopropyl]-2,6-dimethylmorpholine
4.2 InChl
InChI=1S/C20H33NO/c1-15(12-21-13-16(2)22-17(3)14-21)11-18-7-9-19(10-8-18)20(4,5)6/h7-10,15-17H,11-14H2,1-6H3/t15?,16-,17+/i1D3
4.3 InChlKey
RYAUSSKQMZRMAI-ZIDLVMCTSA-N
4.4 Canonical SMILES
CC1CN(CC(O1)C)CC(C)CC2=CC=C(C=C2)C(C)(C)C
4.5 lsomeric SMILES
[2H]C([2H])([2H])C(CC1=CC=C(C=C1)C(C)(C)C)CN2C[C@H](O[C@H](C2)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
