3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 57 0 1 0 0 0 0 0999 V2000
-1.9771 -3.0199 0.3472 S 0 0 0 0 0 0 0 0 0 0 0 0
0.4060 1.8112 -1.2056 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.2680 -0.8746 2.4626 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7401 0.5992 0.6983 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 -0.9722 1.1572 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3978 -1.9469 0.9076 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0379 -1.8502 -1.8543 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1185 -2.3271 -1.4407 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0086 -1.5263 0.3328 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3369 -0.5444 1.2750 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2180 1.2156 -0.5157 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6073 1.2432 1.3299 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4261 -1.8383 0.7917 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3512 1.8094 -1.4473 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4168 1.8429 0.5720 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6014 1.2978 -0.7638 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4915 1.2964 2.7318 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2012 -0.8509 -0.9995 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6177 -0.5840 0.3100 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9015 -1.4118 -0.9067 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1273 -2.8289 -0.1312 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5580 -1.4734 0.4300 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8563 2.3999 -2.6167 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5192 2.4436 1.2019 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3809 -2.3534 -0.1115 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1009 1.8944 -1.9236 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6040 1.9025 3.3540 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2270 2.4370 -2.8556 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6121 2.4721 2.5893 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0700 -0.5415 -2.0646 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8654 -0.0210 0.6020 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3200 0.0219 -1.7848 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7094 0.2776 -0.4716 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0159 -1.1886 -0.7039 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4354 -2.2376 1.8144 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0219 -0.9204 0.8320 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3191 0.9353 -0.0354 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2691 0.9193 3.3878 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1807 -2.9167 0.1558 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0937 -2.4913 -1.1721 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6953 -3.8319 -0.0735 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1874 2.8441 -3.3508 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3195 2.8926 0.6174 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6223 -0.8926 2.1644 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1730 1.9426 -2.0895 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6605 1.9349 4.4382 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6108 2.9012 -3.7589 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4653 2.9405 3.0700 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7795 -0.7347 -3.0933 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1700 0.1796 1.6237 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9938 0.2630 -2.6027 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6848 0.7164 -0.2774 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 25 1 0 0 0 0
2 14 1 0 0 0 0
2 15 1 0 0 0 0
3 10 2 0 0 0 0
4 10 1 0 0 0 0
4 11 1 0 0 0 0
4 12 1 0 0 0 0
5 19 1 0 0 0 0
5 22 1 0 0 0 0
5 44 1 0 0 0 0
6 22 1 0 0 0 0
6 25 2 0 0 0 0
7 8 2 0 0 0 0
7 20 1 0 0 0 0
8 25 1 0 0 0 0
9 10 1 0 0 0 0
9 13 1 0 0 0 0
9 34 1 0 0 0 0
11 14 1 0 0 0 0
11 16 2 0 0 0 0
12 15 1 0 0 0 0
12 17 2 0 0 0 0
13 21 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 23 2 0 0 0 0
15 24 2 0 0 0 0
16 26 1 0 0 0 0
16 37 1 0 0 0 0
17 27 1 0 0 0 0
17 38 1 0 0 0 0
18 19 1 0 0 0 0
18 20 1 0 0 0 0
18 30 2 0 0 0 0
19 31 2 0 0 0 0
20 22 2 0 0 0 0
21 39 1 0 0 0 0
21 40 1 0 0 0 0
21 41 1 0 0 0 0
23 28 1 0 0 0 0
23 42 1 0 0 0 0
24 29 1 0 0 0 0
24 43 1 0 0 0 0
26 28 2 0 0 0 0
26 45 1 0 0 0 0
27 29 2 0 0 0 0
27 46 1 0 0 0 0
28 47 1 0 0 0 0
29 48 1 0 0 0 0
30 32 1 0 0 0 0
30 49 1 0 0 0 0
31 33 1 0 0 0 0
31 50 1 0 0 0 0
32 33 2 0 0 0 0
32 51 1 0 0 0 0
33 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-phenothiazin-10-yl-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)butan-1-one
4.2 InChl
InChI=1S/C25H19N5OS2/c1-2-19(33-25-27-23-22(28-29-25)15-9-3-4-10-16(15)26-23)24(31)30-17-11-5-7-13-20(17)32-21-14-8-6-12-18(21)30/h3-14,19H,2H2,1H3,(H,26,27,29)
4.3 InChlKey
VHUOXERIKQWIJE-UHFFFAOYSA-N
4.4 Canonical SMILES
CCC(C(=O)N1C2=CC=CC=C2SC3=CC=CC=C31)SC4=NC5=C(C6=CC=CC=C6N5)N=N4
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
