3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 38 0 0 0 0 0 0 0999 V2000
-6.0164 -0.6365 0.6011 S 0 0 0 0 0 0 0 0 0 0 0 0
-4.0424 0.9437 0.1115 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4424 -1.3221 0.3197 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9106 -0.0619 0.4154 N 0 0 0 0 0 0 0 0 0 0 0 0
6.2953 0.6844 1.2398 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6706 1.3727 -0.1474 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6621 0.2424 -0.1406 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0880 -1.0656 0.0926 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2941 0.4664 -0.3656 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3545 2.3973 0.9506 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7137 2.0597 -1.5186 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6160 -0.5926 -0.3561 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0175 -0.3409 -0.5885 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1814 -2.1306 0.1035 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1720 -1.8910 -0.1216 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4007 -0.3444 0.3298 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7121 -0.3282 -1.7804 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1595 0.1270 -0.1168 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0651 -0.0323 -1.4817 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5861 0.0195 1.8255 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3319 0.4329 0.6279 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0624 1.4782 -0.5499 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3542 1.9203 1.9382 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3821 2.8795 0.8064 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1209 3.1805 0.9853 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7584 2.5240 -1.7848 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9729 1.3408 -2.3053 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4876 2.8361 -1.5416 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5194 -3.1474 0.2861 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8672 -2.7270 -0.1099 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7269 -2.2832 0.4863 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2936 -0.5118 -2.7609 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8773 0.0533 -2.1911 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2156 -0.9565 2.1501 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4660 0.2848 2.4140 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8205 0.7882 1.9605 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 2 0 0 0 0
2 6 1 0 0 0 0
2 16 1 0 0 0 0
3 8 1 0 0 0 0
3 16 1 0 0 0 0
3 31 1 0 0 0 0
4 13 1 0 0 0 0
4 18 1 0 0 0 0
4 20 1 0 0 0 0
5 21 3 0 0 0 0
6 7 1 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
7 8 2 0 0 0 0
7 9 1 0 0 0 0
8 14 1 0 0 0 0
9 12 2 0 0 0 0
9 22 1 0 0 0 0
10 23 1 0 0 0 0
10 24 1 0 0 0 0
10 25 1 0 0 0 0
11 26 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
12 13 1 0 0 0 0
12 15 1 0 0 0 0
13 17 2 0 0 0 0
14 15 2 0 0 0 0
14 29 1 0 0 0 0
15 30 1 0 0 0 0
17 19 1 0 0 0 0
17 32 1 0 0 0 0
18 19 2 0 0 0 0
18 21 1 0 0 0 0
19 33 1 0 0 0 0
20 34 1 0 0 0 0
20 35 1 0 0 0 0
20 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-(4,4-dimethyl-2-sulfanylidene-1H-3,1-benzoxazin-6-yl)-1-methylpyrrole-2-carbonitrile
4.2 InChl
InChI=1S/C16H15N3OS/c1-16(2)12-8-10(4-6-13(12)18-15(21)20-16)14-7-5-11(9-17)19(14)3/h4-8H,1-3H3,(H,18,21)
4.3 InChlKey
PYVFWTPEBMRKSR-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1(C2=C(C=CC(=C2)C3=CC=C(N3C)C#N)NC(=S)O1)C
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
