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
-4.6532 -1.6008 -0.2833 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8907 0.5623 0.2725 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6247 1.1177 0.7473 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9278 1.9744 -0.3294 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6701 -0.3325 -0.8730 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5780 -0.1637 1.3504 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0109 -0.8989 -1.3532 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.9018 -0.7340 0.8287 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4135 2.5419 0.1879 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8206 3.1382 -0.7817 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8117 -1.8821 -2.4986 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6081 -1.5499 1.9030 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5556 1.5556 0.1487 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7824 -1.2278 0.0391 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6535 -0.2541 0.0776 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7931 0.7478 1.2493 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3462 1.4766 -0.9867 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8489 -0.1629 1.2137 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4021 0.5658 -1.0225 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2736 -2.6914 0.2217 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8141 -0.9435 1.1745 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6147 -1.2387 -1.2861 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9628 0.3076 1.0738 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8127 1.7495 1.6254 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6916 1.3743 -1.2145 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9943 -1.1511 -0.5914 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2335 0.1939 -1.7259 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7837 0.5139 2.1877 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9409 -0.9774 1.7227 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6720 -0.0918 -1.6954 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5707 0.0745 0.5060 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7070 3.4132 -0.4140 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2955 2.9331 1.2074 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7523 2.7814 -1.2318 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3122 3.7475 -1.5369 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0764 3.7898 0.0608 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1979 -2.7334 -2.1839 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7752 -2.2924 -2.8200 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3333 -1.4019 -3.3576 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5443 -1.9637 1.5129 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9951 -2.4022 2.2164 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8361 -0.9387 2.7814 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1788 0.8156 2.1424 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1562 2.1092 -1.8491 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0233 -0.7877 2.0849 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9946 0.5363 -1.9302 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5470 -2.9508 -0.5573 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7846 -2.8365 1.1912 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0990 -3.4105 0.1652 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2129 0.0745 1.0919 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6589 -1.6406 1.1295 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3659 -1.0431 2.1691 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0812 -0.2649 -1.4755 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9921 -1.5018 -2.1493 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4239 -1.9775 -1.2381 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
4. 国际命名与标识
4.1 IUPAC Name
(2R,6S)-4-[3-(4-tert-butylphenyl)-2-methylpropyl]-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+
4.3 InChlKey
RYAUSSKQMZRMAI-ALOPSCKCSA-N
4.4 Canonical SMILES
CC1CN(CC(O1)C)CC(C)CC2=CC=C(C=C2)C(C)(C)C
4.5 lsomeric SMILES
C[C@@H]1CN(C[C@@H](O1)C)CC(C)CC2=CC=C(C=C2)C(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
