3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 57 0 0 0 0 0 0 0999 V2000
5.2942 3.2136 -0.4698 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.8468 -0.9552 0.4148 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4525 -1.8430 -0.0209 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8589 1.2393 0.1903 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.8527 1.9630 0.3934 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9051 3.0793 0.0358 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8785 0.4643 -0.1757 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0281 1.9592 -0.0545 N 0 0 0 0 0 0 0 0 0 0 0 0
6.2954 0.1968 -0.2323 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5944 -0.3861 0.0085 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0410 0.1273 0.9347 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0506 -0.6803 -0.0776 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4038 1.8024 -0.2055 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7278 -1.4090 0.0487 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8863 0.0131 -1.4737 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2652 -1.2903 0.1454 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0529 0.9867 0.0637 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4095 -0.1322 0.8590 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4177 0.3232 2.2788 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2547 -0.2465 -1.5493 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4934 -1.0656 0.3256 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3370 -1.2769 1.3945 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4878 -1.1933 -1.0154 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0162 -0.3191 -0.3830 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5728 -0.8584 -0.8098 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0343 -0.7133 -0.5027 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7243 -1.1640 1.4852 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8751 -1.0803 -0.9247 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5813 0.5545 -0.3391 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8282 -1.8486 -0.3834 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9399 0.6886 -0.0527 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1867 -1.7143 -0.0970 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7424 -0.4458 0.0684 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5199 2.0111 0.1205 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0732 -2.4399 0.0136 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3010 0.0663 -2.3876 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6930 2.9190 -0.0551 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0181 -0.1920 1.7574 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9955 1.3288 2.3683 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6302 -0.4175 2.4515 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1497 0.2072 3.0858 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7272 -0.3922 -2.5163 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2511 -1.3527 2.3054 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0170 -1.2046 -1.9951 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0818 -0.5211 -0.4421 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4294 -1.7607 -1.4192 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2529 0.0198 -1.3865 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2004 -1.1530 2.4618 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4077 -1.0107 -1.8667 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9477 1.4332 -0.4323 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4056 -2.8419 -0.5075 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8111 -2.5979 -0.0021 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8042 -0.3873 0.2908 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2343 2.8595 0.5078 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 2 0 0 0 0
2 21 1 0 0 0 0
2 25 1 0 0 0 0
3 12 2 0 0 0 0
4 17 2 0 0 0 0
5 34 1 0 0 0 0
5 54 1 0 0 0 0
6 34 2 0 0 0 0
7 9 1 0 0 0 0
7 12 1 0 0 0 0
7 13 1 0 0 0 0
8 13 1 0 0 0 0
8 17 1 0 0 0 0
8 37 1 0 0 0 0
9 11 1 0 0 0 0
9 15 2 0 0 0 0
10 12 1 0 0 0 0
10 14 2 0 0 0 0
10 17 1 0 0 0 0
11 18 2 0 0 0 0
11 19 1 0 0 0 0
14 16 1 0 0 0 0
14 35 1 0 0 0 0
15 20 1 0 0 0 0
15 36 1 0 0 0 0
16 22 2 0 0 0 0
16 23 1 0 0 0 0
18 24 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 24 2 0 0 0 0
20 42 1 0 0 0 0
21 27 2 0 0 0 0
21 28 1 0 0 0 0
22 27 1 0 0 0 0
22 43 1 0 0 0 0
23 28 2 0 0 0 0
23 44 1 0 0 0 0
24 45 1 0 0 0 0
25 26 1 0 0 0 0
25 46 1 0 0 0 0
25 47 1 0 0 0 0
26 29 2 0 0 0 0
26 30 1 0 0 0 0
27 48 1 0 0 0 0
28 49 1 0 0 0 0
29 31 1 0 0 0 0
29 50 1 0 0 0 0
30 32 2 0 0 0 0
30 51 1 0 0 0 0
31 33 2 0 0 0 0
31 34 1 0 0 0 0
32 33 1 0 0 0 0
32 52 1 0 0 0 0
33 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[[4-[(E)-[1-(2-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoic acid
4.2 InChl
InChI=1S/C26H20N2O5S/c1-16-5-2-3-8-22(16)28-24(30)21(23(29)27-26(28)34)14-17-9-11-20(12-10-17)33-15-18-6-4-7-19(13-18)25(31)32/h2-14H,15H2,1H3,(H,31,32)(H,27,29,34)/b21-14+
4.3 InChlKey
DSYDHTCEVHUCPE-KGENOOAVSA-N
4.4 Canonical SMILES
CC1=CC=CC=C1N2C(=O)C(=CC3=CC=C(C=C3)OCC4=CC(=CC=C4)C(=O)O)C(=O)NC2=S
4.5 lsomeric SMILES
CC1=CC=CC=C1N2C(=O)/C(=C/C3=CC=C(C=C3)OCC4=CC(=CC=C4)C(=O)O)/C(=O)NC2=S
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
