3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
67 70 0 0 0 0 0 0 0999 V2000
6.5969 -1.8751 -0.7339 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.4094 -0.9092 2.3989 S 0 0 0 0 0 0 0 0 0 0 0 0
5.1565 -3.3285 -0.6780 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.3018 1.4236 -0.1900 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6333 0.5394 2.4962 O 0 5 0 0 0 0 0 0 0 0 0 0
-0.0098 -1.2932 2.3997 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2437 -1.7235 3.2931 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1950 -3.9843 -1.9716 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3967 -4.0492 0.5586 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3218 5.3801 -0.2452 N 0 3 0 0 0 0 0 0 0 0 0 0
-5.1111 -2.4406 -0.1196 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1072 -0.1234 -0.2992 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1710 1.2362 -0.2877 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2387 -0.7506 -0.2528 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0604 2.0422 -0.2311 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3744 0.0571 -0.2009 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3456 -0.9088 -0.3560 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2772 4.0968 -0.2592 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8196 -1.8782 -0.1640 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0201 3.3833 -0.2175 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6579 -0.4962 -0.1567 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4504 1.9599 -0.3305 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4193 -2.1437 -0.2593 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0048 -1.3096 0.7998 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5202 3.2975 -0.3184 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6998 -2.7021 -0.2152 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8442 -1.2429 -1.6099 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9158 6.1996 -0.1861 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6135 6.1126 -0.2874 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2820 -1.5880 -0.0520 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2866 -3.8798 -0.1268 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1793 -2.0553 0.7009 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6863 -2.3948 -0.5534 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0188 -1.9886 -1.7089 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3750 6.5134 -1.5938 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0920 6.3630 1.1265 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5107 -1.1271 1.3746 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1808 -4.4118 -1.5432 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9672 3.9064 -0.2021 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4896 0.1993 -0.1200 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3873 1.4143 -0.3629 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5709 -2.8226 -0.2985 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5072 3.7393 -0.3224 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7501 -3.7853 -0.2202 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3368 -0.9339 -2.5205 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6612 7.1368 0.3237 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6829 5.7393 0.4407 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4259 7.0755 -0.7779 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3474 5.6116 -0.9224 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1682 -2.1522 -0.3713 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2347 -0.7458 -0.7514 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2840 -4.1332 0.2559 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5990 -4.3933 0.5546 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7242 -2.3685 1.5858 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3987 -2.2365 -2.6960 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6059 7.0447 -2.1652 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6344 5.6067 -2.1506 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2646 7.1510 -1.5633 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0243 6.9369 1.1094 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2864 5.4285 1.6637 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3615 6.9348 1.7095 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4184 -0.5175 1.4307 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6838 -0.5285 1.7666 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6416 -1.9837 2.0453 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3526 -5.4930 -1.5513 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2031 -4.2275 -1.9969 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9342 -3.9491 -2.1905 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
2 5 1 0 0 0 0
2 6 2 0 0 0 0
2 7 2 0 0 0 0
2 24 1 0 0 0 0
3 8 2 0 0 0 0
3 9 2 0 0 0 0
3 33 1 0 0 0 0
4 15 1 0 0 0 0
4 16 1 0 0 0 0
10 18 2 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 19 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 13 2 0 0 0 0
12 14 1 0 0 0 0
12 17 1 0 0 0 0
13 15 1 0 0 0 0
13 22 1 0 0 0 0
14 16 2 0 0 0 0
14 23 1 0 0 0 0
15 20 2 0 0 0 0
16 21 1 0 0 0 0
17 24 2 0 0 0 0
17 27 1 0 0 0 0
18 20 1 0 0 0 0
18 25 1 0 0 0 0
19 21 2 0 0 0 0
19 26 1 0 0 0 0
20 39 1 0 0 0 0
21 40 1 0 0 0 0
22 25 2 0 0 0 0
22 41 1 0 0 0 0
23 26 2 0 0 0 0
23 42 1 0 0 0 0
24 32 1 0 0 0 0
25 43 1 0 0 0 0
26 44 1 0 0 0 0
27 34 2 0 0 0 0
27 45 1 0 0 0 0
28 35 1 0 0 0 0
28 46 1 0 0 0 0
28 47 1 0 0 0 0
29 36 1 0 0 0 0
29 48 1 0 0 0 0
29 49 1 0 0 0 0
30 37 1 0 0 0 0
30 50 1 0 0 0 0
30 51 1 0 0 0 0
31 38 1 0 0 0 0
31 52 1 0 0 0 0
31 53 1 0 0 0 0
32 33 2 0 0 0 0
32 54 1 0 0 0 0
33 34 1 0 0 0 0
34 55 1 0 0 0 0
35 56 1 0 0 0 0
35 57 1 0 0 0 0
35 58 1 0 0 0 0
36 59 1 0 0 0 0
36 60 1 0 0 0 0
36 61 1 0 0 0 0
37 62 1 0 0 0 0
37 63 1 0 0 0 0
37 64 1 0 0 0 0
38 65 1 0 0 0 0
38 66 1 0 0 0 0
38 67 1 0 0 0 0
M CHG 2 5 -1 10 1
4. 国际命名与标识
4.1 IUPAC Name
5-chlorosulfonyl-2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzenesulfonate
4.2 InChl
InChI=1S/C27H29ClN2O6S2/c1-5-29(6-2)18-9-12-21-24(15-18)36-25-16-19(30(7-3)8-4)10-13-22(25)27(21)23-14-11-20(37(28,31)32)17-26(23)38(33,34)35/h9-17H,5-8H2,1-4H3
4.3 InChlKey
YERWMQJEYUIJBO-UHFFFAOYSA-N
4.4 Canonical SMILES
CCN(CC)C1=CC2=C(C=C1)C(=C3C=CC(=[N+](CC)CC)C=C3O2)C4=C(C=C(C=C4)S(=O)(=O)Cl)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
