3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 62 0 0 0 0 0 0 0999 V2000
-9.3846 2.3610 1.1223 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-3.7027 -3.3279 -0.2607 S 0 0 0 0 0 0 0 0 0 0 0 0
4.1270 -2.6745 -0.3778 S 0 0 0 0 0 0 0 0 0 0 0 0
-4.7145 2.6419 -1.6191 P 0 0 0 0 0 0 0 0 0 0 0 0
-1.3824 0.9142 1.3696 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1852 1.1297 1.3282 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4281 -2.5977 -1.5292 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6831 -1.8370 -1.6653 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2618 -4.6368 -0.7157 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5703 -3.1947 0.8974 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0208 -2.3927 0.7341 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8710 -4.0411 -0.8005 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6322 2.8185 -2.9427 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6201 4.1664 -1.0781 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3720 2.0422 -1.9144 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7956 1.8499 -0.0728 O 0 5 0 0 0 0 0 0 0 0 0 0
8.8451 0.0035 -0.7844 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6341 -0.5334 0.8833 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6310 0.0721 0.7751 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.0684 0.0801 -0.1178 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9278 0.7465 -0.2367 N 0 0 0 0 0 0 0 0 0 0 0 0
8.7730 1.1609 -0.3053 N 0 3 0 0 0 0 0 0 0 0 0 0
0.1482 -2.1735 0.0229 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0475 -0.8695 0.5636 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2767 -2.3649 0.0635 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2222 -0.3386 0.8442 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5714 -1.9604 -0.0087 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0236 -2.9082 -0.2214 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4178 -2.7045 -0.2578 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2192 -0.1349 0.8078 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3757 -1.0827 0.5952 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4723 -0.6782 0.5229 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3292 0.6300 0.1699 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7494 1.8057 -0.4524 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1635 -0.0107 1.0861 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0036 2.3407 -0.1581 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0879 1.4986 0.0153 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4175 0.5245 1.3805 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8376 1.7001 0.7583 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3436 0.9610 -0.2675 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9833 2.7834 0.5486 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4947 1.7079 -0.0172 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1345 3.5303 0.7991 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3901 2.9927 0.5161 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9340 -3.9083 -0.6393 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4803 -3.7064 -0.6761 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5302 1.3571 1.4905 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0966 1.4571 1.4205 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7430 -1.6779 -1.3689 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5616 -2.1255 -2.0074 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8877 -0.9352 1.5847 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3268 3.2572 -0.6453 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0586 0.0133 2.0942 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4028 -0.0411 -0.6829 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0094 3.2113 0.7715 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0526 4.5306 1.2143 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2648 3.6036 0.7240 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2365 3.2283 -3.7412 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0526 4.8049 -1.5602 H 0 0 0 0 0 0 0 0 0 0 0 0
1 39 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 25 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 27 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 34 1 0 0 0 0
5 26 1 0 0 0 0
5 47 1 0 0 0 0
6 30 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 22 1 0 0 0 0
17 22 2 0 0 0 0
18 20 2 0 0 0 0
18 31 1 0 0 0 0
19 21 2 0 0 0 0
19 32 1 0 0 0 0
20 33 1 0 0 0 0
21 37 1 0 0 0 0
22 42 1 0 0 0 0
23 24 1 0 0 0 0
23 28 1 0 0 0 0
23 29 2 0 0 0 0
24 26 1 0 0 0 0
24 30 2 0 0 0 0
25 28 2 0 0 0 0
25 31 1 0 0 0 0
26 31 2 0 0 0 0
27 29 1 0 0 0 0
27 32 2 0 0 0 0
28 45 1 0 0 0 0
29 46 1 0 0 0 0
30 32 1 0 0 0 0
33 34 2 0 0 0 0
33 35 1 0 0 0 0
34 36 1 0 0 0 0
35 38 2 0 0 0 0
35 51 1 0 0 0 0
36 39 2 0 0 0 0
36 52 1 0 0 0 0
37 40 2 0 0 0 0
37 41 1 0 0 0 0
38 39 1 0 0 0 0
38 53 1 0 0 0 0
40 42 1 0 0 0 0
40 54 1 0 0 0 0
41 43 2 0 0 0 0
41 55 1 0 0 0 0
42 44 2 0 0 0 0
43 44 1 0 0 0 0
43 56 1 0 0 0 0
44 57 1 0 0 0 0
M CHG 2 16 -1 22 1
4. 国际命名与标识
4.1 IUPAC Name
3-[(4-chloro-2-phosphonophenyl)diazenyl]-4,5-dihydroxy-6-[(3-nitrophenyl)diazenyl]naphthalene-2,7-disulfonic acid
4.2 InChl
InChI=1S/C22H15ClN5O13PS2/c23-11-4-5-14(15(8-11)42(33,34)35)25-27-20-17(44(39,40)41)7-10-6-16(43(36,37)38)19(21(29)18(10)22(20)30)26-24-12-2-1-3-13(9-12)28(31)32/h1-9,29-30H,(H2,33,34,35)(H,36,37,38)(H,39,40,41)
4.3 InChlKey
JHDMBEUSKOWOOM-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC(=CC(=C1)[N+](=O)[O-])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
