3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 45 0 0 0 0 0 0 0999 V2000
-3.8234 -0.3704 0.3694 S 0 0 0 0 0 0 0 0 0 0 0 0
5.6949 -0.1597 -0.0075 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9390 0.5519 -0.0073 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7405 0.0296 0.3757 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5499 0.3554 -0.4169 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6539 0.1980 0.8049 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4321 -0.6130 0.7406 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7968 0.8010 -1.1742 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8860 -0.3896 1.1467 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2425 0.9901 -0.7235 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1888 -1.2903 0.1161 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5126 1.2042 0.1895 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5638 -1.5930 0.0640 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9198 1.1486 0.1443 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2895 -2.3494 -0.1364 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9153 2.4706 0.0059 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0032 -2.9023 -0.2010 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6806 2.3155 -0.0484 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7316 -3.6478 -0.4043 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6761 3.6265 -0.1901 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0898 -3.9253 -0.4333 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0602 3.5493 -0.2141 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4736 -0.4992 -1.0978 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2398 1.2124 -1.0221 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7579 1.0594 1.4793 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9220 -0.6517 1.4403 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3577 -1.5219 0.1298 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8858 -0.7755 1.6725 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4698 1.7039 -1.7026 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7415 -0.0425 -1.8746 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9885 0.4546 1.8396 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2738 -1.2806 1.6511 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8916 1.1152 -1.5962 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3570 1.8815 -0.0946 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7867 -2.2184 -0.1128 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1583 2.6203 0.0363 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0648 -3.1394 -0.2293 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7678 2.2751 -0.0712 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0102 -4.4396 -0.5847 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1821 4.5854 -0.3173 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4385 -4.9329 -0.6377 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6559 4.4447 -0.3626 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 14 1 0 0 0 0
2 9 1 0 0 0 0
2 10 1 0 0 0 0
3 5 1 0 0 0 0
3 7 1 0 0 0 0
3 8 1 0 0 0 0
4 6 1 0 0 0 0
4 11 1 0 0 0 0
4 12 1 0 0 0 0
5 6 1 0 0 0 0
5 23 1 0 0 0 0
5 24 1 0 0 0 0
6 25 1 0 0 0 0
6 26 1 0 0 0 0
7 9 1 0 0 0 0
7 27 1 0 0 0 0
7 28 1 0 0 0 0
8 10 1 0 0 0 0
8 29 1 0 0 0 0
8 30 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 13 1 0 0 0 0
11 15 2 0 0 0 0
12 14 1 0 0 0 0
12 16 2 0 0 0 0
13 17 2 0 0 0 0
14 18 2 0 0 0 0
15 19 1 0 0 0 0
15 35 1 0 0 0 0
16 20 1 0 0 0 0
16 36 1 0 0 0 0
17 21 1 0 0 0 0
17 37 1 0 0 0 0
18 22 1 0 0 0 0
18 38 1 0 0 0 0
19 21 2 0 0 0 0
19 39 1 0 0 0 0
20 22 2 0 0 0 0
20 40 1 0 0 0 0
21 41 1 0 0 0 0
22 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-(2-phenothiazin-10-ylethyl)morpholine
4.2 InChl
InChI=1S/C18H20N2OS/c1-3-7-17-15(5-1)20(10-9-19-11-13-21-14-12-19)16-6-2-4-8-18(16)22-17/h1-8H,9-14H2
4.3 InChlKey
VJQXIWLVJMDRGV-UHFFFAOYSA-N
4.4 Canonical SMILES
C1COCCN1CCN2C3=CC=CC=C3SC4=CC=CC=C42
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
