3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 45 0 1 0 0 0 0 0999 V2000
-4.5549 0.8019 -0.7659 S 0 0 0 0 0 0 0 0 0 0 0 0
6.2725 0.0151 1.1660 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7734 -2.7405 -1.1558 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.1090 -0.4553 0.1235 O 0 5 0 0 0 0 0 0 0 0 0 0
-7.4161 1.1990 -1.1496 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9502 0.9887 -0.1835 N 0 0 3 0 0 0 0 0 0 0 0 0
-1.4036 -0.2714 0.8726 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1179 0.0381 -0.1090 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9561 -1.1747 0.7887 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.1710 0.2239 -0.3834 N 0 3 0 0 0 0 0 0 0 0 0 0
4.8483 0.0315 -0.7881 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5422 -0.8247 0.2712 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6114 0.6686 0.0784 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4710 2.3101 0.1683 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5051 -1.8511 -0.3176 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1080 -0.5940 -0.2545 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7650 1.6087 0.6770 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0911 3.3215 -0.8961 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7753 -0.9123 0.0075 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0628 0.0299 0.6040 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4322 1.2904 0.9390 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2682 -2.2685 -0.3598 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4462 -0.2153 0.0544 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8431 -0.1078 -0.0919 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3332 -1.1119 0.7043 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3716 -0.5681 -1.5704 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6263 0.5893 -1.3289 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7810 -1.3485 0.8618 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1652 2.6296 1.1706 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5669 2.2817 0.2127 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2892 -1.3634 -0.9067 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9918 -2.4287 0.4754 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7254 -1.3638 -0.7050 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0846 2.6037 0.9662 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4841 3.0236 -1.8746 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0099 3.4438 -1.0027 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5141 4.3010 -0.6507 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2126 2.0309 1.4056 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6595 -0.5537 1.8532 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4379 -2.1972 -1.1935 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0781 -2.9392 -0.6666 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2292 -2.7401 0.4945 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4111 -3.3803 -1.5156 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9206 -1.8362 1.2538 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
1 24 1 0 0 0 0
2 12 1 0 0 0 0
2 39 1 0 0 0 0
3 15 1 0 0 0 0
3 43 1 0 0 0 0
4 10 1 0 0 0 0
5 10 2 0 0 0 0
6 11 1 0 0 0 0
6 13 1 0 0 0 0
6 14 1 0 0 0 0
7 8 2 0 0 0 0
7 20 1 0 0 0 0
8 23 1 0 0 0 0
9 23 2 0 0 0 0
9 25 1 0 0 0 0
10 24 1 0 0 0 0
11 12 1 0 0 0 0
11 26 1 0 0 0 0
11 27 1 0 0 0 0
12 15 1 0 0 0 0
12 28 1 0 0 0 0
13 16 2 0 0 0 0
13 17 1 0 0 0 0
14 18 1 0 0 0 0
14 29 1 0 0 0 0
14 30 1 0 0 0 0
15 31 1 0 0 0 0
15 32 1 0 0 0 0
16 19 1 0 0 0 0
16 33 1 0 0 0 0
17 21 2 0 0 0 0
17 34 1 0 0 0 0
18 35 1 0 0 0 0
18 36 1 0 0 0 0
18 37 1 0 0 0 0
19 20 2 0 0 0 0
19 22 1 0 0 0 0
20 21 1 0 0 0 0
21 38 1 0 0 0 0
22 40 1 0 0 0 0
22 41 1 0 0 0 0
22 42 1 0 0 0 0
24 25 2 0 0 0 0
25 44 1 0 0 0 0
M CHG 2 4 -1 10 1
4. 国际命名与标识
4.1 IUPAC Name
3-[N-ethyl-3-methyl-4-[(5-nitro-1,3-thiazol-2-yl)diazenyl]anilino]propane-1,2-diol
4.2 InChl
InChI=1S/C15H19N5O4S/c1-3-19(8-12(22)9-21)11-4-5-13(10(2)6-11)17-18-15-16-7-14(25-15)20(23)24/h4-7,12,21-22H,3,8-9H2,1-2H3
4.3 InChlKey
COCWIIAFGQLMGS-UHFFFAOYSA-N
4.4 Canonical SMILES
CCN(CC(CO)O)C1=CC(=C(C=C1)N=NC2=NC=C(S2)[N+](=O)[O-])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
