3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
62 65 0 0 0 0 0 0 0999 V2000
9.2275 -2.7597 1.0713 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3.8715 3.1673 -0.5851 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.9816 3.0447 -0.3419 S 0 0 0 0 0 0 0 0 0 0 0 0
4.4319 -2.9517 -1.4525 P 0 0 0 0 0 0 0 0 0 0 0 0
1.3552 -0.7519 1.4996 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2203 -0.7936 1.5764 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4908 2.2840 -1.8117 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6476 2.1409 -1.5285 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4968 4.4600 -1.1358 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7792 3.0738 0.5459 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8416 2.9203 0.8241 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6563 4.3496 -0.8925 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0480 -3.0081 -0.6118 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0624 -1.8956 -2.6246 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8489 -4.2911 -1.9825 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.4085 -1.6725 -2.2308 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6723 0.4914 0.8015 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6144 0.3784 1.0275 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0209 -0.2332 -0.1579 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9990 -0.3576 0.0910 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0299 2.3079 -0.0528 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0098 1.0507 0.5959 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4017 2.3354 -0.1228 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4608 2.2596 0.0281 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2535 0.4598 0.8728 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1752 2.9371 -0.4056 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2735 2.8989 -0.3297 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1951 0.4216 0.9488 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4408 1.0992 0.5152 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4217 1.0233 0.6659 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2549 -0.8419 0.1280 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5698 -2.0923 -0.4044 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1689 -0.1844 0.9516 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1932 -1.0042 0.4526 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7984 -2.6850 -0.1130 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3974 -0.7773 1.2432 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7121 -2.0276 0.7107 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1260 -1.3465 -0.5263 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3113 -1.9879 -0.1667 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4456 -1.3035 1.7916 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5638 -2.2872 1.1723 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6309 -1.9451 2.1513 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2837 -2.3443 -1.1875 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1832 -3.5617 -1.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1323 3.9019 -0.9059 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2893 3.8636 -0.8316 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4823 -1.1311 1.6764 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1461 -1.0501 1.7296 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7511 1.3613 -1.5839 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8560 1.2088 -1.2881 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9762 0.7959 1.3774 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0419 -3.6592 -0.5286 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1014 -0.2525 1.8840 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9181 -1.1126 -1.5680 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7373 -1.0732 2.5835 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4835 -2.7756 1.4822 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8267 -2.1801 3.1935 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2806 -3.4836 -0.9953 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4671 -2.1829 -3.3493 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0983 -3.2643 -0.4830 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6656 -4.3445 -0.4397 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4352 -3.9731 -1.9827 H 0 0 0 0 0 0 0 0 0 0 0 0
1 37 1 0 0 0 0
2 7 1 0 0 0 0
2 9 2 0 0 0 0
2 10 2 0 0 0 0
2 23 1 0 0 0 0
3 8 1 0 0 0 0
3 11 2 0 0 0 0
3 12 2 0 0 0 0
3 24 1 0 0 0 0
4 13 1 0 0 0 0
4 14 1 0 0 0 0
4 15 2 0 0 0 0
4 32 1 0 0 0 0
5 25 1 0 0 0 0
5 47 1 0 0 0 0
6 28 1 0 0 0 0
6 48 1 0 0 0 0
7 49 1 0 0 0 0
8 50 1 0 0 0 0
13 58 1 0 0 0 0
14 59 1 0 0 0 0
16 43 2 0 0 0 0
17 19 2 0 0 0 0
17 29 1 0 0 0 0
18 20 2 0 0 0 0
18 30 1 0 0 0 0
19 31 1 0 0 0 0
20 34 1 0 0 0 0
21 22 1 0 0 0 0
21 26 1 0 0 0 0
21 27 2 0 0 0 0
22 25 1 0 0 0 0
22 28 2 0 0 0 0
23 26 2 0 0 0 0
23 29 1 0 0 0 0
24 27 1 0 0 0 0
24 30 2 0 0 0 0
25 29 2 0 0 0 0
26 45 1 0 0 0 0
27 46 1 0 0 0 0
28 30 1 0 0 0 0
31 32 2 0 0 0 0
31 33 1 0 0 0 0
32 35 1 0 0 0 0
33 36 2 0 0 0 0
33 51 1 0 0 0 0
34 38 1 0 0 0 0
34 40 2 0 0 0 0
35 37 2 0 0 0 0
35 52 1 0 0 0 0
36 37 1 0 0 0 0
36 53 1 0 0 0 0
38 39 2 0 0 0 0
38 54 1 0 0 0 0
39 41 1 0 0 0 0
39 43 1 0 0 0 0
40 42 1 0 0 0 0
40 55 1 0 0 0 0
41 42 2 0 0 0 0
41 56 1 0 0 0 0
42 57 1 0 0 0 0
43 44 1 0 0 0 0
44 60 1 0 0 0 0
44 61 1 0 0 0 0
44 62 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[(3-acetylphenyl)diazenyl]-6-[(4-chloro-2-phosphonophenyl)diazenyl]-4,5-dihydroxynaphthalene-2,7-disulfonic acid
4.2 InChl
InChI=1S/C24H18ClN4O12PS2/c1-11(30)12-3-2-4-15(7-12)26-28-21-18(43(36,37)38)8-13-9-19(44(39,40)41)22(24(32)20(13)23(21)31)29-27-16-6-5-14(25)10-17(16)42(33,34)35/h2-10,31-32H,1H3,(H2,33,34,35)(H,36,37,38)(H,39,40,41)
4.3 InChlKey
CTPAOCBGSYHNQC-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=O)C1=CC(=CC=C1)N=NC2=C(C=C3C=C(C(=C(C3=C2O)O)N=NC4=C(C=C(C=C4)Cl)P(=O)(O)O)S(=O)(=O)O)S(=O)(=O)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
