3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 51 0 1 0 0 0 0 0999 V2000
0.3101 0.8275 -0.5675 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5734 -0.7370 -0.3823 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6302 3.3665 0.4848 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2580 -0.3957 -0.5056 N 0 0 1 0 0 0 0 0 0 0 0 0
0.1890 -0.5905 -0.4109 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0953 -1.0809 -1.0889 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8010 1.5101 0.0238 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1043 1.0598 -0.6458 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4965 -0.8489 -1.1357 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4192 -1.2327 -1.0377 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5780 3.0050 -0.1608 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6939 -0.6090 -0.2551 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1022 -1.5892 0.6495 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3950 0.5934 -0.3440 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7653 -1.2977 -0.9199 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9464 -0.7344 -0.1856 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2117 -1.3668 1.4652 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5044 0.8159 0.4716 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9128 -0.1643 1.3761 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5607 0.4316 -0.6424 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4299 -1.3768 0.9541 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6588 0.9551 0.0403 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5278 -0.8535 1.6369 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1423 0.3125 1.1801 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1789 -0.8161 0.6640 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1837 -2.1641 -0.9421 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0488 -0.8874 -2.1691 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8100 1.2816 1.0982 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9241 1.5944 -0.1580 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0948 1.3412 -1.7075 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4511 -1.9304 -1.3269 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6477 -0.3948 -2.1248 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4792 -0.9720 -2.1014 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3720 -2.3231 -0.9368 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3985 3.5840 0.2744 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4778 3.2583 -1.2215 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5636 -2.5297 0.7306 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1001 1.3611 -1.0543 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8407 -1.0652 -1.9895 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7449 -2.3901 -0.8197 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7510 4.3223 0.3526 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5295 -2.1297 2.1698 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0526 1.7508 0.3999 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7771 0.0086 2.0107 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1918 0.9425 -1.5279 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9585 -2.2847 1.3210 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1369 1.8632 -0.3150 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9040 -1.3534 2.5246 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9970 0.7201 1.7119 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 7 1 0 0 0 0
2 10 1 0 0 0 0
2 15 1 0 0 0 0
3 11 1 0 0 0 0
3 41 1 0 0 0 0
4 6 1 0 0 0 0
4 8 1 0 0 0 0
4 9 1 0 0 0 0
5 6 1 0 0 0 0
5 10 1 0 0 0 0
5 25 1 0 0 0 0
6 26 1 0 0 0 0
6 27 1 0 0 0 0
7 8 1 0 0 0 0
7 11 1 0 0 0 0
7 28 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 12 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 13 2 0 0 0 0
12 14 1 0 0 0 0
13 17 1 0 0 0 0
13 37 1 0 0 0 0
14 18 2 0 0 0 0
14 38 1 0 0 0 0
15 16 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 20 2 0 0 0 0
16 21 1 0 0 0 0
17 19 2 0 0 0 0
17 42 1 0 0 0 0
18 19 1 0 0 0 0
18 43 1 0 0 0 0
19 44 1 0 0 0 0
20 22 1 0 0 0 0
20 45 1 0 0 0 0
21 23 2 0 0 0 0
21 46 1 0 0 0 0
22 24 2 0 0 0 0
22 47 1 0 0 0 0
23 24 1 0 0 0 0
23 48 1 0 0 0 0
24 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2R,6S)-4-benzyl-6-(phenylmethoxymethyl)morpholin-2-yl]methanol
4.2 InChl
InChI=1S/C20H25NO3/c22-14-19-12-21(11-17-7-3-1-4-8-17)13-20(24-19)16-23-15-18-9-5-2-6-10-18/h1-10,19-20,22H,11-16H2/t19-,20+/m1/s1
4.3 InChlKey
FIXBPASWOSCPPO-UXHICEINSA-N
4.4 Canonical SMILES
C1C(OC(CN1CC2=CC=CC=C2)COCC3=CC=CC=C3)CO
4.5 lsomeric SMILES
C1[C@@H](O[C@@H](CN1CC2=CC=CC=C2)COCC3=CC=CC=C3)CO
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
