3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 42 0 0 0 0 0 0 0999 V2000
0.0021 3.2153 0.0779 S 0 0 0 0 0 0 0 0 0 0 0 0
-6.1870 2.0319 0.0301 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1897 2.0246 0.0313 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0040 -6.3631 0.7705 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0002 0.0289 -0.0390 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2763 0.7154 -0.0146 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2775 0.7139 -0.0145 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3840 2.1151 0.0367 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3867 2.1135 0.0364 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0007 -1.4121 -0.0905 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4913 -0.0170 -0.0426 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4917 -0.0199 -0.0415 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6502 2.7351 0.0588 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6536 2.7321 0.0578 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8214 1.9865 0.0306 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8240 1.9821 0.0297 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0011 -2.0668 -1.3222 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0017 -2.1513 1.0925 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7417 0.6063 -0.0201 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7427 0.6019 -0.0202 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0025 -3.4608 -1.3709 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0031 -3.5453 1.0437 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0033 -4.2001 -0.1880 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1168 2.6465 0.0539 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1202 2.6406 0.0533 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0035 -5.6533 -0.2392 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5011 -1.1034 -0.0828 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5002 -1.1063 -0.0807 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7211 3.8219 0.0986 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7258 3.8188 0.0974 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0004 -1.5008 -2.2501 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0014 -1.6515 2.0577 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6344 -0.0131 -0.0435 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6347 -0.0185 -0.0432 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0026 -3.9564 -2.3383 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0038 -4.1006 1.9779 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1105 3.7490 0.0948 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1152 3.7431 0.0928 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0033 -6.1135 -1.2419 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 9 1 0 0 0 0
2 24 2 0 0 0 0
3 25 2 0 0 0 0
4 26 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 10 1 0 0 0 0
6 8 2 0 0 0 0
6 11 1 0 0 0 0
7 9 2 0 0 0 0
7 12 1 0 0 0 0
8 13 1 0 0 0 0
9 14 1 0 0 0 0
10 17 2 0 0 0 0
10 18 1 0 0 0 0
11 19 2 0 0 0 0
11 27 1 0 0 0 0
12 20 2 0 0 0 0
12 28 1 0 0 0 0
13 15 2 0 0 0 0
13 29 1 0 0 0 0
14 16 2 0 0 0 0
14 30 1 0 0 0 0
15 19 1 0 0 0 0
15 24 1 0 0 0 0
16 20 1 0 0 0 0
16 25 1 0 0 0 0
17 21 1 0 0 0 0
17 31 1 0 0 0 0
18 22 2 0 0 0 0
18 32 1 0 0 0 0
19 33 1 0 0 0 0
20 34 1 0 0 0 0
21 23 2 0 0 0 0
21 35 1 0 0 0 0
22 23 1 0 0 0 0
22 36 1 0 0 0 0
23 26 1 0 0 0 0
24 37 1 0 0 0 0
25 38 1 0 0 0 0
26 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
10-(4-formylphenyl)phenothiazine-3,7-dicarbaldehyde
4.2 InChl
InChI=1S/C21H13NO3S/c23-11-14-1-5-17(6-2-14)22-18-7-3-15(12-24)9-20(18)26-21-10-16(13-25)4-8-19(21)22/h1-13H
4.3 InChlKey
OYVYUFVEQXLKGT-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC(=CC=C1C=O)N2C3=C(C=C(C=C3)C=O)SC4=C2C=CC(=C4)C=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
