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
4.7264 -1.7160 0.3908 S 0 0 0 0 0 0 0 0 0 0 0 0
3.4196 4.8643 0.6196 F 0 0 0 0 0 0 0 0 0 0 0 0
2.2117 4.3454 -1.1054 F 0 0 0 0 0 0 0 0 0 0 0 0
1.4027 4.1006 0.8983 F 0 0 0 0 0 0 0 0 0 0 0 0
-9.0801 0.5687 1.1022 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8966 0.2513 -0.6959 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.5847 -0.2312 0.2524 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9053 -0.9366 -0.6574 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2013 -0.8789 0.1900 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0663 0.5904 -1.5155 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4151 -0.5684 1.0727 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2805 0.8997 -0.6330 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7407 -0.0472 -1.5392 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4869 -0.3403 -0.7095 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7417 0.0657 1.0947 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7714 -0.6132 -1.5330 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9791 0.3012 0.2436 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7155 0.1393 -0.2144 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0645 -2.2910 -0.2692 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0055 -0.0888 0.3043 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2900 -2.7600 0.2439 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2612 1.4761 -0.2369 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0033 -3.2196 -0.3428 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0553 2.5354 0.2110 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8022 0.9812 0.7491 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4404 -4.1026 0.6342 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3284 2.2880 0.7013 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1567 -4.5518 0.0513 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3775 -4.9944 0.5371 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5353 3.9326 0.1556 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3828 -1.7967 -0.3853 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3862 -1.0779 0.8911 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8476 1.4766 -2.1238 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3109 -0.2281 -2.2064 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1714 0.2513 1.7624 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6333 -1.4538 1.6823 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0967 1.8157 -0.0554 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1004 1.1028 -1.3276 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9456 -0.8987 -2.2013 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5282 0.8168 -2.1814 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3247 0.5037 -0.0296 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6589 -1.1870 -0.0466 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9447 -0.7767 1.7689 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5631 0.9345 1.7426 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5874 -1.4266 -2.2479 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9972 0.2418 -2.1837 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8928 1.1731 -0.4082 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2174 -0.5791 -0.3627 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2804 1.7401 -0.6194 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0279 -2.9659 -0.7427 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8033 0.8066 1.1385 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3903 -4.4685 1.0190 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9657 3.0943 1.0523 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8601 0.6981 0.5361 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3215 -5.2412 -0.0314 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5032 -6.0292 0.8407 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 30 1 0 0 0 0
3 30 1 0 0 0 0
4 30 1 0 0 0 0
5 17 1 0 0 0 0
5 54 1 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
6 13 1 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
7 15 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 11 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 12 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 37 1 0 0 0 0
12 38 1 0 0 0 0
13 14 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
14 16 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
15 17 1 0 0 0 0
15 43 1 0 0 0 0
15 44 1 0 0 0 0
16 45 1 0 0 0 0
16 46 1 0 0 0 0
17 47 1 0 0 0 0
17 48 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 23 2 0 0 0 0
20 25 1 0 0 0 0
21 26 2 0 0 0 0
22 24 2 0 0 0 0
22 49 1 0 0 0 0
23 28 1 0 0 0 0
23 50 1 0 0 0 0
24 27 1 0 0 0 0
24 30 1 0 0 0 0
25 27 2 0 0 0 0
25 51 1 0 0 0 0
26 29 1 0 0 0 0
26 52 1 0 0 0 0
27 53 1 0 0 0 0
28 29 2 0 0 0 0
28 55 1 0 0 0 0
29 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethanol
4.2 InChl
InChI=1S/C22H26F3N3OS/c23-22(24,25)17-6-7-21-19(16-17)28(18-4-1-2-5-20(18)30-21)9-3-8-26-10-12-27(13-11-26)14-15-29/h1-2,4-7,16,29H,3,8-15H2
4.3 InChlKey
PLDUPXSUYLZYBN-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CN(CCN1CCCN2C3=CC=CC=C3SC4=C2C=C(C=C4)C(F)(F)F)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
