3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 50 0 0 0 0 0 0 0999 V2000
-3.7308 1.3834 0.1334 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.4834 -1.6051 0.3426 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0249 -0.5506 -0.1546 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3756 0.0125 -0.0520 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6127 -0.8883 -0.0290 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7549 0.3646 -0.1501 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3356 0.9730 -0.1019 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0269 0.6453 0.0133 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8525 -1.7559 -0.0777 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4217 0.4039 0.8823 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9876 1.6591 -0.0232 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5663 2.9913 -0.1756 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3815 -0.7850 0.1716 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7385 2.2988 -0.2544 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7849 -1.2578 0.1188 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2132 3.3093 -0.2916 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8734 -0.3822 0.0896 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4581 -2.7618 -1.1458 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8752 0.8156 0.7224 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5295 4.1397 -0.2230 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0077 -2.6460 0.0988 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1736 -0.9136 0.0401 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3032 -3.1586 0.0479 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3876 -2.2916 0.0181 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4040 -1.4000 0.9207 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2905 -1.5588 -0.8335 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9674 0.8574 -1.1071 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9647 1.0527 0.6723 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1216 -0.9659 -0.0157 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9027 -1.5151 -0.2720 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7973 -2.2286 0.9110 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8732 1.3448 0.7919 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2519 0.0115 1.8927 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7736 2.6093 -0.3502 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1159 4.3383 -0.4104 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5276 -3.2856 -0.9057 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3628 -2.2940 -2.1317 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2339 -3.5320 -1.2262 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5696 0.0330 1.0433 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1073 1.0964 -0.3108 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0811 1.6895 1.3511 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2188 4.0363 -1.0676 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0930 4.2149 0.7130 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0155 5.0988 -0.3561 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1801 -3.3511 0.1182 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0424 -0.2581 0.0194 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4630 -4.2325 0.0313 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3992 -2.6844 -0.0207 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 17 1 0 0 0 0
2 13 2 0 0 0 0
3 5 1 0 0 0 0
3 9 1 0 0 0 0
3 10 1 0 0 0 0
4 6 1 0 0 0 0
4 7 1 0 0 0 0
4 29 1 0 0 0 0
5 6 1 0 0 0 0
5 25 1 0 0 0 0
5 26 1 0 0 0 0
6 27 1 0 0 0 0
6 28 1 0 0 0 0
7 8 2 0 0 0 0
7 14 1 0 0 0 0
8 11 1 0 0 0 0
8 13 1 0 0 0 0
9 18 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 19 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 12 2 0 0 0 0
12 16 1 0 0 0 0
12 20 1 0 0 0 0
13 15 1 0 0 0 0
14 16 2 0 0 0 0
14 34 1 0 0 0 0
15 17 1 0 0 0 0
15 21 2 0 0 0 0
16 35 1 0 0 0 0
17 22 2 0 0 0 0
18 36 1 0 0 0 0
18 37 1 0 0 0 0
18 38 1 0 0 0 0
19 39 1 0 0 0 0
19 40 1 0 0 0 0
19 41 1 0 0 0 0
20 42 1 0 0 0 0
20 43 1 0 0 0 0
20 44 1 0 0 0 0
21 23 1 0 0 0 0
21 45 1 0 0 0 0
22 24 1 0 0 0 0
22 46 1 0 0 0 0
23 24 2 0 0 0 0
23 47 1 0 0 0 0
24 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[2-(diethylamino)ethylamino]-4-methylthioxanthen-9-one
4.2 InChl
InChI=1S/C20H24N2OS/c1-4-22(5-2)13-12-21-16-11-10-14(3)20-18(16)19(23)15-8-6-7-9-17(15)24-20/h6-11,21H,4-5,12-13H2,1-3H3
4.3 InChlKey
FBQPGGIHOFZRGH-UHFFFAOYSA-N
4.4 Canonical SMILES
CCN(CC)CCNC1=C2C(=C(C=C1)C)SC3=CC=CC=C3C2=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
