3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 59 0 1 0 0 0 0 0999 V2000
4.6912 -1.8892 -0.2445 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0606 0.4458 -0.3267 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8389 1.1832 -0.6441 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2220 1.8469 0.6040 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7786 -0.6483 0.6131 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6701 -0.1006 -1.5469 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0750 -1.3931 0.9485 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9540 -0.8722 -1.2183 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0741 2.6106 0.2495 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7261 -0.7657 -0.2763 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2088 2.8189 1.2653 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2910 1.7279 0.1119 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7968 -2.5888 1.8513 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1122 0.0279 -0.7902 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5243 0.1064 -0.1404 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7001 -2.0055 0.7000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6009 1.1870 -1.1256 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0753 1.4743 1.2258 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9907 -1.3277 -1.7160 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0189 0.0442 0.0740 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7251 0.3710 -1.2526 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1994 0.6582 1.0989 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4823 -2.9111 0.5394 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1111 0.5120 -1.1143 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0695 1.9679 -1.3766 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9455 1.0957 1.3514 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0453 -1.3423 0.1805 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3804 -0.2827 1.5633 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9036 0.7062 -2.2520 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9645 -0.7804 -2.0435 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7763 -0.7313 1.4704 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2720 -1.4011 -2.1246 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0658 3.1958 -0.6694 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2919 3.3569 1.0261 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1129 2.3059 1.6079 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7574 3.2940 2.1431 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5085 3.6106 0.5701 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7277 -3.1203 2.0767 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3357 -2.2783 2.7937 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1361 -3.3095 1.3567 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9802 -0.5780 -0.5092 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4033 0.6982 -1.6052 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8615 0.6457 0.0775 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6050 -2.6097 0.5537 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7339 -1.6638 1.7422 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9907 1.3930 -2.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8288 1.8970 2.1956 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8783 -1.9716 -1.7301 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1517 -1.9263 -2.0860 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1715 -0.5177 -2.4329 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0139 0.3949 1.1120 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9195 -0.5671 -0.0567 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1145 0.9257 -0.5712 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9330 -0.0288 -2.2388 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8035 0.4688 1.9814 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4351 -3.3519 -0.4600 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5382 -3.7350 1.2587 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5482 -2.3740 0.7271 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 24 1 0 0 0 0
3 25 1 0 0 0 0
4 9 1 0 0 0 0
4 11 1 0 0 0 0
4 26 1 0 0 0 0
5 7 1 0 0 0 0
5 27 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 13 1 0 0 0 0
7 31 1 0 0 0 0
8 14 1 0 0 0 0
8 32 1 0 0 0 0
9 12 1 0 0 0 0
9 33 1 0 0 0 0
9 34 1 0 0 0 0
10 15 1 0 0 0 0
10 16 1 0 0 0 0
10 19 1 0 0 0 0
10 20 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
11 37 1 0 0 0 0
12 17 2 0 0 0 0
12 18 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
15 21 2 0 0 0 0
15 22 1 0 0 0 0
16 23 1 0 0 0 0
16 44 1 0 0 0 0
16 45 1 0 0 0 0
17 21 1 0 0 0 0
17 46 1 0 0 0 0
18 22 2 0 0 0 0
18 47 1 0 0 0 0
19 48 1 0 0 0 0
19 49 1 0 0 0 0
19 50 1 0 0 0 0
20 51 1 0 0 0 0
20 52 1 0 0 0 0
20 53 1 0 0 0 0
21 54 1 0 0 0 0
22 55 1 0 0 0 0
23 56 1 0 0 0 0
23 57 1 0 0 0 0
23 58 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2,6-dimethyl-4-[2-methyl-3-[4-(2-methylbutan-2-yl)phenyl]propyl]morpholine
4.2 InChl
InChI=1S/C21H35NO/c1-7-21(5,6)20-10-8-19(9-11-20)12-16(2)13-22-14-17(3)23-18(4)15-22/h8-11,16-18H,7,12-15H2,1-6H3
4.3 InChlKey
MQHLMHIZUIDKOO-UHFFFAOYSA-N
4.4 Canonical SMILES
CCC(C)(C)C1=CC=C(C=C1)CC(C)CN2CC(OC(C2)C)C
4.5 lsomeric SMILES
-
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
