3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 55 0 0 0 0 0 0 0999 V2000
-0.2317 -4.0983 1.1618 Cl 0 0 0 0 0 0 0 0 0 0 0 0
4.4890 -0.8158 -1.4347 S 0 0 0 0 0 0 0 0 0 0 0 0
-8.6943 -0.4406 0.8922 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5904 0.8821 -0.7083 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.4477 0.8601 -0.2682 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1539 0.6659 0.6300 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4929 1.7105 -1.5171 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5458 0.0308 0.5404 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8843 1.0742 -1.6067 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2648 1.4915 -0.6212 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7741 0.2524 -0.3543 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3048 0.5666 0.1263 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4027 0.1380 1.0252 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0626 1.1664 0.2068 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1970 0.4402 0.2365 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1172 -1.0338 0.0520 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5048 1.1448 0.3175 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1211 -1.6923 -0.6834 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6062 0.6395 -0.3989 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0909 -1.8003 0.6318 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6886 2.2782 1.1292 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0608 -3.0828 -0.8601 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8467 1.2909 -0.3265 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0440 -3.1840 0.4556 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9286 2.9149 1.1995 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0249 -3.8239 -0.2939 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0051 2.4248 0.4684 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2085 1.6070 1.1937 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5568 -0.0402 1.2139 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0944 1.8098 -2.5341 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5765 2.7227 -1.0984 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4665 -0.9842 0.1279 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8940 -0.0563 1.5736 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5338 1.7472 -2.1796 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8225 0.1283 -2.1619 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3146 2.4719 -0.1280 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8733 1.6614 -1.6332 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7377 -0.7349 -0.8340 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4324 0.8682 -0.9810 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6376 0.4320 1.1583 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3487 -0.3634 -0.4425 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5176 1.1207 1.4940 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8536 -0.5121 1.7094 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0999 2.2502 0.2926 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5823 -1.3257 0.5053 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3833 -1.3770 1.3373 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8739 2.6779 1.7288 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8216 -3.6060 -1.4356 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7051 0.9208 -0.8828 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0530 3.7914 1.8287 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0003 -4.9004 -0.4423 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9699 2.9204 0.5220 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 13 1 0 0 0 0
3 45 1 0 0 0 0
4 6 1 0 0 0 0
4 7 1 0 0 0 0
4 10 1 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
5 11 1 0 0 0 0
6 8 1 0 0 0 0
6 28 1 0 0 0 0
6 29 1 0 0 0 0
7 9 1 0 0 0 0
7 30 1 0 0 0 0
7 31 1 0 0 0 0
8 32 1 0 0 0 0
8 33 1 0 0 0 0
9 34 1 0 0 0 0
9 35 1 0 0 0 0
10 12 1 0 0 0 0
10 36 1 0 0 0 0
10 37 1 0 0 0 0
11 13 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
12 14 1 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
13 42 1 0 0 0 0
13 43 1 0 0 0 0
14 15 2 0 0 0 0
14 44 1 0 0 0 0
15 16 1 0 0 0 0
15 17 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 50 1 0 0 0 0
26 51 1 0 0 0 0
27 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[4-[(3Z)-3-(2-chlorothioxanthen-9-ylidene)propyl]piperazin-1-yl]ethanol
4.2 InChl
InChI=1S/C22H25ClN2OS/c23-17-7-8-22-20(16-17)18(19-4-1-2-6-21(19)27-22)5-3-9-24-10-12-25(13-11-24)14-15-26/h1-2,4-8,16,26H,3,9-15H2/b18-5-
4.3 InChlKey
WFPIAZLQTJBIFN-DVZOWYKESA-N
4.4 Canonical SMILES
C1CN(CCN1CCC=C2C3=CC=CC=C3SC4=C2C=C(C=C4)Cl)CCO
4.5 lsomeric SMILES
C1CN(CCN1CC/C=C\2/C3=CC=CC=C3SC4=C2C=C(C=C4)Cl)CCO
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
