3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 59 0 0 0 0 0 0 0999 V2000
4.7772 -0.6481 0.7495 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.5706 -3.8075 -0.4044 S 0 0 0 0 0 0 0 0 0 0 0 0
-6.6560 -0.0166 -0.6268 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2947 2.2017 -0.2470 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5050 -2.9453 -1.1150 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1993 -5.0952 -0.9732 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2869 1.5667 0.0420 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9999 0.6616 0.2646 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.9180 0.5444 0.8539 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2433 1.7270 1.5478 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9060 -0.3079 0.0893 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2776 2.4786 0.6279 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9422 0.5260 -0.7601 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3265 2.3110 -0.7729 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0193 1.5866 -0.8763 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6959 1.3067 0.4651 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0132 1.0288 -0.0514 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0274 -0.7554 0.2220 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1213 1.5052 0.0618 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2316 -1.4640 0.4033 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4339 1.0205 0.2275 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8680 -1.5184 -0.0378 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8974 -2.9147 -0.0928 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9817 2.8494 -0.3475 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2548 -2.8691 0.3518 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0916 -3.5909 0.1052 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5429 1.8593 0.0179 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0875 3.6774 -0.5593 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3693 3.1828 -0.3733 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2606 -4.1005 1.2085 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4070 -0.0676 1.6231 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9845 2.4268 1.9524 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6777 1.3473 2.4097 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3152 -0.8786 0.8190 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3984 -1.0502 -0.5492 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7685 3.2369 1.2361 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8272 3.0144 -0.1559 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2004 -0.1567 -1.1869 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4904 0.9686 -1.6025 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1170 3.2868 -0.3140 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7222 2.5269 -1.7738 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6576 2.1879 -1.5308 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1179 0.6613 -1.4451 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8071 2.2396 1.0344 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0542 0.6977 1.1147 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0943 -1.0405 -0.1787 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3763 0.2795 -1.2232 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0155 3.3215 -0.4855 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1823 -3.4174 0.5051 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1421 -4.6753 0.0780 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5566 1.4892 0.1577 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9413 4.7102 -0.8625 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2316 3.8229 -0.5327 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4710 -3.1407 1.6842 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5488 -4.6798 1.7995 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1871 -4.6649 1.0832 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
1 21 1 0 0 0 0
2 5 2 0 0 0 0
2 6 2 0 0 0 0
2 23 1 0 0 0 0
2 30 1 0 0 0 0
3 17 1 0 0 0 0
3 47 1 0 0 0 0
4 17 2 0 0 0 0
7 12 1 0 0 0 0
7 13 1 0 0 0 0
7 14 1 0 0 0 0
8 16 1 0 0 0 0
8 18 1 0 0 0 0
8 19 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 17 1 0 0 0 0
9 31 1 0 0 0 0
10 12 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 13 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
14 15 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
15 16 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
16 44 1 0 0 0 0
16 45 1 0 0 0 0
18 20 2 0 0 0 0
18 22 1 0 0 0 0
19 21 1 0 0 0 0
19 24 2 0 0 0 0
20 25 1 0 0 0 0
21 27 2 0 0 0 0
22 23 2 0 0 0 0
22 46 1 0 0 0 0
23 26 1 0 0 0 0
24 28 1 0 0 0 0
24 48 1 0 0 0 0
25 26 2 0 0 0 0
25 49 1 0 0 0 0
26 50 1 0 0 0 0
27 29 1 0 0 0 0
27 51 1 0 0 0 0
28 29 2 0 0 0 0
28 52 1 0 0 0 0
29 53 1 0 0 0 0
30 54 1 0 0 0 0
30 55 1 0 0 0 0
30 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[3-(2-methylsulfonylphenothiazin-10-yl)propyl]piperidine-4-carboxylic acid
4.2 InChl
InChI=1S/C22H26N2O4S2/c1-30(27,28)17-7-8-21-19(15-17)24(18-5-2-3-6-20(18)29-21)12-4-11-23-13-9-16(10-14-23)22(25)26/h2-3,5-8,15-16H,4,9-14H2,1H3,(H,25,26)
4.3 InChlKey
PWQSSAWBTAKELO-UHFFFAOYSA-N
4.4 Canonical SMILES
CS(=O)(=O)C1=CC2=C(C=C1)SC3=CC=CC=C3N2CCCN4CCC(CC4)C(=O)O
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
