3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 62 0 0 0 0 0 0 0999 V2000
-2.9969 0.9942 2.0910 S 0 0 0 0 0 0 0 0 0 0 0 0
7.2764 -0.3405 1.0690 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1596 4.3411 -0.6904 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0349 -1.8508 0.0010 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9803 -0.0995 -0.6359 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9634 -1.8285 0.1364 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2019 -1.8825 -1.1924 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0853 -1.1771 1.2101 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8315 -2.5414 -1.0221 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7190 -1.8597 1.3010 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2852 -1.0817 -0.0188 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2900 -2.4600 0.1155 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0925 -2.3339 -1.1832 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0709 -1.0623 1.2799 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3022 -0.8987 -1.6646 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2952 1.0365 -0.1350 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2940 -0.4866 -0.2693 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6783 1.6380 1.0802 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8751 -0.0361 0.9326 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2290 1.6374 -0.8392 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0912 -1.3054 -1.0989 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0001 2.7688 1.5688 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4385 2.7642 -0.3514 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1813 -0.4172 1.2879 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0547 3.3286 0.8556 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3907 -1.6771 -0.7433 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9350 -1.2353 0.4529 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5414 3.3403 -1.1046 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9691 2.7253 -2.4326 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1799 -2.8603 0.4464 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0702 -0.8678 -1.5910 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7848 -2.4419 -1.9341 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5505 -1.2480 2.1985 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9474 -0.1100 0.9911 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3587 -2.4931 -2.0070 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9609 -3.6022 -0.7704 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8426 -2.8861 1.6714 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1172 -1.3166 2.0401 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1126 -0.0517 -0.3571 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8917 -1.5515 -0.8037 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8515 -1.9836 0.9283 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2080 -3.5225 0.3812 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6383 -2.9181 -1.9913 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0466 -2.8424 -1.0114 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5415 -0.5438 2.0818 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3204 -2.0722 1.6202 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8657 -0.8783 -2.6053 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3094 -0.5498 -1.9485 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7857 -0.8115 0.3875 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0488 1.2755 -1.8203 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7408 -1.6619 -2.0634 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2877 3.2263 2.5134 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6265 -0.0791 2.2215 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5565 4.2022 1.2621 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9752 -2.3068 -1.4078 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9436 -1.5218 0.7342 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1585 2.7973 -3.1623 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2844 1.6887 -2.2876 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8258 3.2834 -2.8243 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 19 1 0 0 0 0
2 14 1 0 0 0 0
2 49 1 0 0 0 0
3 28 2 0 0 0 0
4 9 1 0 0 0 0
4 10 1 0 0 0 0
4 12 1 0 0 0 0
5 15 1 0 0 0 0
5 16 1 0 0 0 0
5 17 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 11 1 0 0 0 0
6 30 1 0 0 0 0
7 9 1 0 0 0 0
7 31 1 0 0 0 0
7 32 1 0 0 0 0
8 10 1 0 0 0 0
8 33 1 0 0 0 0
8 34 1 0 0 0 0
9 35 1 0 0 0 0
9 36 1 0 0 0 0
10 37 1 0 0 0 0
10 38 1 0 0 0 0
11 14 1 0 0 0 0
11 39 1 0 0 0 0
11 40 1 0 0 0 0
12 13 1 0 0 0 0
12 41 1 0 0 0 0
12 42 1 0 0 0 0
13 15 1 0 0 0 0
13 43 1 0 0 0 0
13 44 1 0 0 0 0
14 45 1 0 0 0 0
14 46 1 0 0 0 0
15 47 1 0 0 0 0
15 48 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 24 2 0 0 0 0
20 23 2 0 0 0 0
20 50 1 0 0 0 0
21 26 1 0 0 0 0
21 51 1 0 0 0 0
22 25 2 0 0 0 0
22 52 1 0 0 0 0
23 25 1 0 0 0 0
23 28 1 0 0 0 0
24 27 1 0 0 0 0
24 53 1 0 0 0 0
25 54 1 0 0 0 0
26 27 2 0 0 0 0
26 55 1 0 0 0 0
27 56 1 0 0 0 0
28 29 1 0 0 0 0
29 57 1 0 0 0 0
29 58 1 0 0 0 0
29 59 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[10-[3-[4-(2-hydroxyethyl)piperidin-1-yl]propyl]phenothiazin-2-yl]ethanone
4.2 InChl
InChI=1S/C24H30N2O2S/c1-18(28)20-7-8-24-22(17-20)26(21-5-2-3-6-23(21)29-24)13-4-12-25-14-9-19(10-15-25)11-16-27/h2-3,5-8,17,19,27H,4,9-16H2,1H3
4.3 InChlKey
BTFMCMVEUCGQDX-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=O)C1=CC2=C(C=C1)SC3=CC=CC=C3N2CCCN4CCC(CC4)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
