3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 56 0 0 0 0 0 0 0999 V2000
2.2203 -4.8841 -0.2752 Cl 0 0 0 0 0 0 0 0 0 0 0 0
5.0903 0.7149 -0.3992 S 0 0 0 0 0 0 0 0 0 0 0 0
-8.8792 -0.1118 -1.1046 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6932 -0.4739 0.6765 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.3185 0.3041 -0.2514 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2057 0.2112 0.6447 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8905 -0.7072 1.4933 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8808 0.7002 -0.1846 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1316 -0.8705 0.6091 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1215 0.5355 -1.0691 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5113 -0.3144 1.5215 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2352 -0.1352 0.6933 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5012 0.1463 -1.0955 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0459 -0.0114 1.5175 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7551 0.0222 -0.2448 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8980 -0.9333 0.1742 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5041 1.5496 0.2838 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2034 -0.8295 -0.3457 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7705 1.8993 -0.2250 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3063 -2.2155 0.1692 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5452 2.5817 0.3809 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8823 -1.9665 -0.8188 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0587 3.2268 -0.5887 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9838 -3.3415 -0.3069 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8352 3.8985 0.0133 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2742 -3.2174 -0.7986 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0943 4.2219 -0.4692 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0479 0.1176 2.2018 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7639 -1.6238 2.0824 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0506 0.8286 -0.8845 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9654 1.6195 0.4102 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9670 -1.0023 1.3025 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0446 -1.7884 0.0120 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9651 -0.2904 -1.7764 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2478 1.4513 -1.6595 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6259 0.5396 2.2018 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3884 -1.2089 2.1449 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1629 -0.9762 -0.0054 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3198 0.7390 0.0494 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4146 -0.7224 -1.7619 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6170 1.0192 -1.7513 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1831 -0.8985 2.1498 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9482 0.8016 2.2498 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9000 0.9095 0.3806 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7585 -0.8674 0.3885 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3043 -2.3793 0.5528 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5497 2.4223 0.7799 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8950 -1.8889 -1.2094 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0405 3.5000 -0.9702 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6675 -0.1716 -0.5384 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0763 4.6691 0.1137 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8188 -4.0810 -1.1702 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3260 5.2440 -0.7524 H 0 0 0 0 0 0 0 0 0 0 0 0
1 24 1 0 0 0 0
2 18 1 0 0 0 0
2 19 1 0 0 0 0
3 15 1 0 0 0 0
3 50 1 0 0 0 0
4 7 1 0 0 0 0
4 8 1 0 0 0 0
4 11 1 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
5 13 1 0 0 0 0
6 14 1 0 0 0 0
6 16 1 0 0 0 0
6 17 1 0 0 0 0
7 9 1 0 0 0 0
7 28 1 0 0 0 0
7 29 1 0 0 0 0
8 10 1 0 0 0 0
8 30 1 0 0 0 0
8 31 1 0 0 0 0
9 32 1 0 0 0 0
9 33 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 12 1 0 0 0 0
11 36 1 0 0 0 0
11 37 1 0 0 0 0
12 14 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
13 15 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
15 44 1 0 0 0 0
15 45 1 0 0 0 0
16 18 2 0 0 0 0
16 20 1 0 0 0 0
17 19 1 0 0 0 0
17 21 2 0 0 0 0
18 22 1 0 0 0 0
19 23 2 0 0 0 0
20 24 2 0 0 0 0
20 46 1 0 0 0 0
21 25 1 0 0 0 0
21 47 1 0 0 0 0
22 26 2 0 0 0 0
22 48 1 0 0 0 0
23 27 1 0 0 0 0
23 49 1 0 0 0 0
24 26 1 0 0 0 0
25 27 2 0 0 0 0
25 51 1 0 0 0 0
26 52 1 0 0 0 0
27 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethanol
4.2 InChl
InChI=1S/C21H26ClN3OS/c22-17-6-7-21-19(16-17)25(18-4-1-2-5-20(18)27-21)9-3-8-23-10-12-24(13-11-23)14-15-26/h1-2,4-7,16,26H,3,8-15H2
4.3 InChlKey
RGCVKNLCSQQDEP-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CN(CCN1CCCN2C3=CC=CC=C3SC4=C2C=C(C=C4)Cl)CCO
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
