3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 51 0 0 0 0 0 0 0999 V2000
-3.6888 0.9843 0.0071 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.2907 -1.8154 -0.3581 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9703 4.2405 -1.1172 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1775 -0.4126 -0.1194 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4921 -0.0832 -0.1056 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7874 -0.8553 -0.1278 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8516 0.3489 -0.0798 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4014 0.8191 -0.0482 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9436 0.4091 -0.0524 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9585 1.3660 0.0265 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0833 -1.5594 -0.2023 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4605 0.3728 1.0829 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6085 2.7246 0.1092 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2216 -1.0437 -0.1429 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7335 2.1705 0.0360 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5863 -1.5954 0.0293 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2723 3.1245 0.1151 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7207 -0.7841 0.1139 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8065 -2.3890 -1.4445 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8869 0.8956 1.0739 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6332 3.8162 0.1949 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7225 -2.9928 0.1073 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9793 -1.3883 0.2764 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9773 -3.5778 0.2704 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1072 -2.7749 0.3553 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5753 -1.5334 0.7100 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5445 -1.3949 -1.0499 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0700 1.0072 -0.9300 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9856 0.8990 0.8544 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2945 -1.0735 -0.1611 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1214 -1.2244 -0.2960 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0193 -2.1975 0.6881 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8535 1.2804 1.1221 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2751 -0.1963 2.0024 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7521 2.5441 0.0422 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0018 4.1754 0.1761 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9052 -3.0023 -1.3472 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7212 -1.7656 -2.3411 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6368 -3.0848 -1.6113 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6202 0.1142 1.2956 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1428 1.3634 0.1169 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0035 1.6596 1.8511 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5373 3.5401 0.7445 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2207 4.6798 0.7314 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8573 -3.6487 0.0471 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8824 -0.7841 0.3427 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0701 -4.6580 0.3309 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0876 -3.2244 0.4813 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6097 4.9676 -1.0273 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 18 1 0 0 0 0
2 14 2 0 0 0 0
3 21 1 0 0 0 0
3 49 1 0 0 0 0
4 6 1 0 0 0 0
4 11 1 0 0 0 0
4 12 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
5 30 1 0 0 0 0
6 7 1 0 0 0 0
6 26 1 0 0 0 0
6 27 1 0 0 0 0
7 28 1 0 0 0 0
7 29 1 0 0 0 0
8 9 2 0 0 0 0
8 15 1 0 0 0 0
9 10 1 0 0 0 0
9 14 1 0 0 0 0
10 13 2 0 0 0 0
11 19 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 20 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 17 1 0 0 0 0
13 21 1 0 0 0 0
14 16 1 0 0 0 0
15 17 2 0 0 0 0
15 35 1 0 0 0 0
16 18 1 0 0 0 0
16 22 2 0 0 0 0
17 36 1 0 0 0 0
18 23 2 0 0 0 0
19 37 1 0 0 0 0
19 38 1 0 0 0 0
19 39 1 0 0 0 0
20 40 1 0 0 0 0
20 41 1 0 0 0 0
20 42 1 0 0 0 0
21 43 1 0 0 0 0
21 44 1 0 0 0 0
22 24 1 0 0 0 0
22 45 1 0 0 0 0
23 25 1 0 0 0 0
23 46 1 0 0 0 0
24 25 2 0 0 0 0
24 47 1 0 0 0 0
25 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[2-(diethylamino)ethylamino]-4-(hydroxymethyl)thioxanthen-9-one
4.2 InChl
InChI=1S/C20H24N2O2S/c1-3-22(4-2)12-11-21-16-10-9-14(13-23)20-18(16)19(24)15-7-5-6-8-17(15)25-20/h5-10,21,23H,3-4,11-13H2,1-2H3
4.3 InChlKey
MFZWMTSUNYWVBU-UHFFFAOYSA-N
4.4 Canonical SMILES
CCN(CC)CCNC1=C2C(=C(C=C1)CO)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
