3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 53 0 1 0 0 0 0 0999 V2000
-5.1969 -3.0665 -0.8515 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.8688 1.7809 1.4431 S 0 0 1 0 0 0 0 0 0 0 0 0
-2.7988 2.9584 1.4354 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3496 -1.2506 0.4212 N 0 0 0 0 0 0 0 0 0 0 0 0
5.1846 -0.7044 0.5727 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8648 -0.2451 -0.6764 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3430 -2.2920 0.1324 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8886 -0.2815 1.3832 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1085 -1.8406 0.9189 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6450 -1.6739 -0.3886 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1911 0.3366 0.8636 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2433 -2.3968 -0.2162 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1463 -1.3712 -1.2803 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4246 -0.1134 0.0734 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1821 -0.4672 -0.2158 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2737 1.0364 -0.7490 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7865 0.4301 0.6843 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7029 2.0717 0.1021 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9632 -1.5489 -0.6752 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7171 1.3506 -1.7033 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1129 0.2335 1.1069 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1464 3.3587 -0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2827 -1.7351 -0.2558 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2614 2.6332 -1.8050 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8587 -0.8417 0.6351 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8281 3.6387 -0.9539 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5565 -2.8919 1.0277 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9710 -2.9772 -0.6371 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1670 0.5294 1.5410 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0660 -0.7561 2.3579 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3083 -2.6307 1.6546 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5158 -1.0871 1.4530 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4641 -1.2002 -1.3632 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3707 -2.4809 -0.5474 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5803 1.0164 1.6312 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9817 0.9392 -0.0308 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6538 -2.8381 0.2338 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7564 -3.2322 -0.7077 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7914 -1.1041 -1.7696 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7219 -1.8360 -2.0882 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2748 0.4361 -0.8630 H 1 0 0 0 0 0 0 0 0 0 0 0
6.8472 0.5753 0.8134 H 1 0 0 0 0 0 0 0 0 0 0 0
7.1781 -0.8899 -0.0993 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.5681 -2.2678 -1.3871 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0640 0.6432 -2.4489 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5752 0.9115 1.8210 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4585 4.1553 0.6703 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0135 2.8453 -2.5594 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8823 -0.9709 0.9761 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2491 4.6367 -1.0271 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
2 3 2 0 0 0 0
2 17 1 0 0 0 0
2 18 1 0 0 0 0
4 7 1 0 0 0 0
4 8 1 0 0 0 0
4 9 1 0 0 0 0
5 10 1 0 0 0 0
5 11 1 0 0 0 0
5 14 1 0 0 0 0
6 13 1 0 0 0 0
6 15 1 0 0 0 0
6 16 1 0 0 0 0
7 10 1 0 0 0 0
7 27 1 0 0 0 0
7 28 1 0 0 0 0
8 11 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 12 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 13 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
15 17 2 0 0 0 0
15 19 1 0 0 0 0
16 18 1 0 0 0 0
16 20 2 0 0 0 0
17 21 1 0 0 0 0
18 22 2 0 0 0 0
19 23 2 0 0 0 0
19 44 1 0 0 0 0
20 24 1 0 0 0 0
20 45 1 0 0 0 0
21 25 2 0 0 0 0
21 46 1 0 0 0 0
22 26 1 0 0 0 0
22 47 1 0 0 0 0
23 25 1 0 0 0 0
24 26 2 0 0 0 0
24 48 1 0 0 0 0
25 49 1 0 0 0 0
26 50 1 0 0 0 0
M ISO 3 41 2 42 2 43 2
4. 国际命名与标识
4.1 IUPAC Name
2-chloro-10-[3-[4-(trideuteriomethyl)piperazin-1-yl]propyl]phenothiazine 5-oxide
4.2 InChl
InChI=1S/C20H24ClN3OS/c1-22-11-13-23(14-12-22)9-4-10-24-17-5-2-3-6-19(17)26(25)20-8-7-16(21)15-18(20)24/h2-3,5-8,15H,4,9-14H2,1H3/i1D3
4.3 InChlKey
AZGYHFQQUZPAFZ-FIBGUPNXSA-N
4.4 Canonical SMILES
CN1CCN(CC1)CCCN2C3=CC=CC=C3S(=O)C4=C2C=C(C=C4)Cl
4.5 lsomeric SMILES
[2H]C([2H])([2H])N1CCN(CC1)CCCN2C3=CC=CC=C3S(=O)C4=C2C=C(C=C4)Cl
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
