3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 42 0 0 0 0 0 0 0999 V2000
1.4069 -4.9067 -0.6676 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3.1491 0.6965 1.5602 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.1811 -0.1377 -2.6575 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3731 -0.2522 0.9500 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8127 0.2287 -0.5797 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5632 -0.9098 -0.1035 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2333 1.5801 -0.2825 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6273 -0.8129 0.8041 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2417 1.8965 0.6370 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2808 0.0195 -1.4415 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2010 -2.2104 -0.5273 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6290 2.6605 -0.9687 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6324 -0.0521 -0.8066 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3202 -1.9688 1.2192 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5900 3.2413 0.8786 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8916 -3.3517 -0.1104 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9818 3.9904 -0.7267 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9604 -3.2301 0.7592 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9616 4.2826 0.2049 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7503 0.0871 0.5695 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7517 -0.2570 -1.6020 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0114 0.0199 1.1616 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0129 -0.3241 -1.0100 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1428 -0.1856 0.3720 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4333 -0.1039 2.3678 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3682 -2.3563 -1.2126 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1450 2.4929 -1.7145 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1486 -1.8982 1.9226 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3664 3.4938 1.5994 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4872 4.7905 -1.2695 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5119 -4.1016 1.1003 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2434 5.3120 0.4023 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8995 0.2449 1.2242 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6745 -0.3672 -2.6799 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0407 0.1345 2.2398 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8906 -0.4845 -1.6301 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8995 -0.9117 2.8800 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4865 -0.1835 2.6566 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0892 0.8868 2.6838 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
2 8 1 0 0 0 0
2 9 1 0 0 0 0
3 10 2 0 0 0 0
4 24 1 0 0 0 0
4 25 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 10 1 0 0 0 0
6 8 2 0 0 0 0
6 11 1 0 0 0 0
7 9 1 0 0 0 0
7 12 2 0 0 0 0
8 14 1 0 0 0 0
9 15 2 0 0 0 0
10 13 1 0 0 0 0
11 16 2 0 0 0 0
11 26 1 0 0 0 0
12 17 1 0 0 0 0
12 27 1 0 0 0 0
13 20 2 0 0 0 0
13 21 1 0 0 0 0
14 18 2 0 0 0 0
14 28 1 0 0 0 0
15 19 1 0 0 0 0
15 29 1 0 0 0 0
16 18 1 0 0 0 0
17 19 2 0 0 0 0
17 30 1 0 0 0 0
18 31 1 0 0 0 0
19 32 1 0 0 0 0
20 22 1 0 0 0 0
20 33 1 0 0 0 0
21 23 2 0 0 0 0
21 34 1 0 0 0 0
22 24 2 0 0 0 0
22 35 1 0 0 0 0
23 24 1 0 0 0 0
23 36 1 0 0 0 0
25 37 1 0 0 0 0
25 38 1 0 0 0 0
25 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2-chlorophenothiazin-10-yl)-(4-methoxyphenyl)methanone
4.2 InChl
InChI=1S/C20H14ClNO2S/c1-24-15-9-6-13(7-10-15)20(23)22-16-4-2-3-5-18(16)25-19-11-8-14(21)12-17(19)22/h2-12H,1H3
4.3 InChlKey
CSWHYHPUEDNIQY-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC=C(C=C1)C(=O)N2C3=CC=CC=C3SC4=C2C=C(C=C4)Cl
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
