3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
62 66 0 1 0 0 0 0 0999 V2000
3.0031 -3.1363 1.4576 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3.5952 -0.3345 -1.2564 S 0 0 0 0 0 0 0 0 0 0 0 0
0.5000 2.6103 -0.1303 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5772 2.4049 0.0834 N 0 0 2 0 0 0 0 0 0 0 0 0
-1.3288 1.5874 -1.4911 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8683 0.2012 1.7905 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9153 -3.5669 0.2858 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4986 2.6313 -1.3544 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6549 1.5495 -2.0163 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5027 1.3106 0.3836 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3192 0.6800 -1.8962 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9863 0.6907 -1.3739 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2104 0.7320 1.7620 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9159 -0.2542 -1.8159 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5208 -1.1995 -2.7782 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9936 3.6257 0.7761 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3166 1.7231 -0.3633 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6972 -0.2650 -2.8489 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5970 1.7118 0.3828 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2236 -1.2061 -3.2904 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6435 0.8412 0.0683 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5243 -1.0476 1.2979 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2067 -1.5224 1.3464 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4543 -2.2467 -3.3082 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7437 2.6216 1.4450 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8260 0.8959 0.8264 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9431 -2.8049 0.8217 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5283 -1.8305 0.7464 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9218 2.6631 2.1892 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9642 1.7993 1.8800 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1676 -0.7544 1.8987 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1740 -3.0719 0.2587 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3661 -3.2760 0.8699 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1325 -1.2503 1.9343 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3993 -2.5126 1.4190 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0195 3.5987 -1.5588 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4955 2.6729 -1.8120 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6373 1.7647 -3.0924 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1118 0.5636 -1.8892 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4476 0.5086 -0.3557 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5436 1.6597 0.3478 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9628 -0.0100 2.0528 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2895 1.5042 2.5349 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1067 2.2646 -0.7734 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2902 4.4398 0.5651 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9930 3.9560 0.4695 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9862 3.5056 1.8632 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6879 -0.3185 -3.2873 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1499 0.8234 2.1344 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0852 -1.9360 -4.0340 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3074 -1.7870 -3.8182 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8068 -2.8982 -2.5015 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9643 -2.8969 -4.0422 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9449 3.3084 1.7145 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6601 0.2324 0.6050 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5693 -1.5444 0.6737 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0231 3.3686 3.0085 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8846 1.8268 2.4555 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3221 0.2351 2.3167 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9159 -3.7291 -0.1832 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5865 -4.2641 0.4676 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9220 -0.6480 2.3747 H 0 0 0 0 0 0 0 0 0 0 0 0
1 35 1 0 0 0 0
2 14 1 0 0 0 0
2 21 1 0 0 0 0
3 17 2 0 0 0 0
4 8 1 0 0 0 0
4 10 1 0 0 0 0
4 16 1 0 0 0 0
5 9 1 0 0 0 0
5 11 1 0 0 0 0
5 44 1 0 0 0 0
6 13 1 0 0 0 0
6 22 1 0 0 0 0
6 49 1 0 0 0 0
7 27 2 0 0 0 0
7 32 1 0 0 0 0
8 9 1 0 0 0 0
8 36 1 0 0 0 0
8 37 1 0 0 0 0
9 38 1 0 0 0 0
9 39 1 0 0 0 0
10 13 1 0 0 0 0
10 40 1 0 0 0 0
10 41 1 0 0 0 0
11 12 2 0 0 0 0
11 18 1 0 0 0 0
12 14 1 0 0 0 0
12 17 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
15 20 1 0 0 0 0
15 24 1 0 0 0 0
16 45 1 0 0 0 0
16 46 1 0 0 0 0
16 47 1 0 0 0 0
17 19 1 0 0 0 0
18 20 2 0 0 0 0
18 48 1 0 0 0 0
19 21 1 0 0 0 0
19 25 2 0 0 0 0
20 50 1 0 0 0 0
21 26 2 0 0 0 0
22 23 2 0 0 0 0
22 28 1 0 0 0 0
23 27 1 0 0 0 0
23 31 1 0 0 0 0
24 51 1 0 0 0 0
24 52 1 0 0 0 0
24 53 1 0 0 0 0
25 29 1 0 0 0 0
25 54 1 0 0 0 0
26 30 1 0 0 0 0
26 55 1 0 0 0 0
27 33 1 0 0 0 0
28 32 2 0 0 0 0
28 56 1 0 0 0 0
29 30 2 0 0 0 0
29 57 1 0 0 0 0
30 58 1 0 0 0 0
31 34 2 0 0 0 0
31 59 1 0 0 0 0
32 60 1 0 0 0 0
33 35 2 0 0 0 0
33 61 1 0 0 0 0
34 35 1 0 0 0 0
34 62 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[2-[2-[(7-chloroquinolin-4-yl)amino]ethyl-methylamino]ethylamino]-4-methylthioxanthen-9-one
4.2 InChl
InChI=1S/C28H27ClN4OS/c1-18-7-10-23(26-27(34)21-5-3-4-6-25(21)35-28(18)26)32-14-16-33(2)15-13-31-22-11-12-30-24-17-19(29)8-9-20(22)24/h3-12,17,32H,13-16H2,1-2H3,(H,30,31)
4.3 InChlKey
HXUYKEGAEIYPKY-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C2C(=C(C=C1)NCCN(C)CCNC3=C4C=CC(=CC4=NC=C3)Cl)C(=O)C5=CC=CC=C5S2
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
