3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 42 0 0 0 0 0 0 0999 V2000
-5.0532 -1.3975 -0.9548 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.4721 2.1681 1.4743 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.0573 -0.0750 -0.6375 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4307 -2.2659 0.6091 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2610 -1.3541 -1.2851 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1350 -2.5090 -0.2922 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0185 -2.3789 0.9524 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3932 0.1236 -0.2059 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9781 0.8901 -0.5542 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7119 1.1264 0.7313 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8942 1.9689 0.3480 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4653 -0.6413 -0.7153 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1163 0.8396 -1.3884 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0396 1.3244 1.1501 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9200 2.9282 0.4206 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8939 -3.4755 -0.0735 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2350 -2.0201 1.8074 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7837 -0.4370 -0.2993 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1306 1.7983 -1.3158 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0708 0.5448 0.6366 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0338 2.8421 -0.4080 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3749 -1.5192 -2.1628 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2684 -1.4315 -1.6927 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3331 -3.4516 -0.8160 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8977 -2.6139 0.0581 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8416 -3.2449 1.6045 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7000 -1.4981 1.5234 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3024 -1.4085 -1.4674 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2447 0.0991 -2.1705 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2848 2.0910 1.8825 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8610 3.7555 1.1250 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9768 -3.4257 -0.2400 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6867 -4.3848 0.5025 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4564 -3.5787 -1.0708 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9179 -1.0938 2.2997 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2898 -1.8865 1.5429 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1605 -2.8398 2.5311 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9874 1.7329 -1.9802 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0891 0.7186 0.9735 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8183 3.5901 -0.3483 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
2 10 1 0 0 0 0
2 11 1 0 0 0 0
3 5 1 0 0 0 0
3 8 1 0 0 0 0
3 9 1 0 0 0 0
4 7 1 0 0 0 0
4 16 1 0 0 0 0
4 17 1 0 0 0 0
5 6 1 0 0 0 0
5 22 1 0 0 0 0
5 23 1 0 0 0 0
6 7 1 0 0 0 0
6 24 1 0 0 0 0
6 25 1 0 0 0 0
7 26 1 0 0 0 0
7 27 1 0 0 0 0
8 10 2 0 0 0 0
8 12 1 0 0 0 0
9 11 1 0 0 0 0
9 13 2 0 0 0 0
10 14 1 0 0 0 0
11 15 2 0 0 0 0
12 18 2 0 0 0 0
12 28 1 0 0 0 0
13 19 1 0 0 0 0
13 29 1 0 0 0 0
14 20 2 0 0 0 0
14 30 1 0 0 0 0
15 21 1 0 0 0 0
15 31 1 0 0 0 0
16 32 1 0 0 0 0
16 33 1 0 0 0 0
16 34 1 0 0 0 0
17 35 1 0 0 0 0
17 36 1 0 0 0 0
17 37 1 0 0 0 0
18 20 1 0 0 0 0
19 21 2 0 0 0 0
19 38 1 0 0 0 0
20 39 1 0 0 0 0
21 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-(2-chlorophenothiazin-10-yl)-N,N-dimethylpropan-1-amine
4.2 InChl
InChI=1S/C17H19ClN2S/c1-19(2)10-5-11-20-14-6-3-4-7-16(14)21-17-9-8-13(18)12-15(17)20/h3-4,6-9,12H,5,10-11H2,1-2H3
4.3 InChlKey
ZPEIMTDSQAKGNT-UHFFFAOYSA-N
4.4 Canonical SMILES
CN(C)CCCN1C2=CC=CC=C2SC3=C1C=C(C=C3)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
