3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
68 71 0 0 0 0 0 0 0999 V2000
7.8186 0.1815 0.4681 S 0 0 0 0 0 0 0 0 0 0 0 0
-9.3106 -0.4068 0.3421 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3521 2.6884 -0.2171 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4162 1.0005 0.6417 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5401 -1.8541 0.3146 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5148 0.2134 1.7405 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4652 0.6033 -0.7593 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0988 1.8514 0.1700 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.2572 0.4517 -0.0074 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.1927 -1.5093 0.5836 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.6100 -0.9502 0.6886 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.0851 -2.4843 -0.5879 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7821 -2.1828 1.8924 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9847 1.4372 -0.9681 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2293 2.0422 0.0583 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7088 1.0538 -0.7366 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1318 0.8994 -0.5496 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3696 1.6585 -1.0548 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0113 2.4768 -0.1296 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3134 0.6183 -1.8861 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8818 0.6010 -0.1881 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0551 0.4197 -1.7737 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9815 -0.7150 0.2241 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8967 2.8556 0.9701 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9660 2.0166 -0.5911 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6727 -0.3670 -0.3270 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2736 3.0758 0.8841 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3411 1.8673 -0.4105 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0476 -0.5163 -0.1463 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0521 2.9344 1.0022 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4668 2.4025 0.8766 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3099 -1.4874 0.2000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0787 -1.9458 -1.0971 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1363 -2.3468 1.2849 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5006 -4.1232 -0.2242 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6740 -3.2636 -1.3090 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7316 -3.6646 1.0727 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0677 -5.5322 -0.4511 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.3471 -1.7383 0.8735 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.6781 -0.2148 1.4985 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.8888 -0.4239 -0.2315 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9271 -3.1868 -0.5790 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1853 -3.1045 -0.5843 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1044 -1.9501 -1.5450 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5883 -2.8302 2.2577 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5733 -1.4378 2.6690 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9023 -2.8268 1.8175 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9518 1.1909 -1.8466 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8537 0.1316 -2.6948 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5735 -0.2107 -2.4886 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3397 3.3412 1.7694 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5634 3.0114 -0.7669 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0383 -1.2495 -0.2853 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7223 3.7448 1.6125 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8055 1.3074 -0.0500 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9796 2.7464 -0.4462 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3938 -1.5266 0.0226 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0714 4.0121 1.1972 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5794 2.4107 1.8431 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0301 2.6023 1.7938 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9731 2.8789 0.0301 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1990 -1.2924 -1.9565 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3035 -2.0091 2.3037 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4967 -3.6092 -2.3241 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5998 -4.3248 1.9259 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9422 -6.1770 -0.5834 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4804 -5.9064 0.3944 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4343 -5.6125 -1.3411 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 6 2 0 0 0 0
1 7 2 0 0 0 0
1 32 1 0 0 0 0
2 10 1 0 0 0 0
2 23 1 0 0 0 0
3 19 1 0 0 0 0
3 30 1 0 0 0 0
4 31 1 0 0 0 0
5 23 2 0 0 0 0
8 15 1 0 0 0 0
8 16 2 0 0 0 0
9 21 1 0 0 0 0
9 23 1 0 0 0 0
9 55 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
11 39 1 0 0 0 0
11 40 1 0 0 0 0
11 41 1 0 0 0 0
12 42 1 0 0 0 0
12 43 1 0 0 0 0
12 44 1 0 0 0 0
13 45 1 0 0 0 0
13 46 1 0 0 0 0
13 47 1 0 0 0 0
14 15 2 0 0 0 0
14 18 1 0 0 0 0
14 20 1 0 0 0 0
15 24 1 0 0 0 0
16 17 1 0 0 0 0
16 22 1 0 0 0 0
17 25 2 0 0 0 0
17 26 1 0 0 0 0
18 19 2 0 0 0 0
18 48 1 0 0 0 0
19 27 1 0 0 0 0
20 22 2 0 0 0 0
20 49 1 0 0 0 0
21 28 2 0 0 0 0
21 29 1 0 0 0 0
22 50 1 0 0 0 0
24 27 2 0 0 0 0
24 51 1 0 0 0 0
25 28 1 0 0 0 0
25 52 1 0 0 0 0
26 29 2 0 0 0 0
26 53 1 0 0 0 0
27 54 1 0 0 0 0
28 56 1 0 0 0 0
29 57 1 0 0 0 0
30 31 1 0 0 0 0
30 58 1 0 0 0 0
30 59 1 0 0 0 0
31 60 1 0 0 0 0
31 61 1 0 0 0 0
32 33 2 0 0 0 0
32 34 1 0 0 0 0
33 36 1 0 0 0 0
33 62 1 0 0 0 0
34 37 2 0 0 0 0
34 63 1 0 0 0 0
35 36 2 0 0 0 0
35 37 1 0 0 0 0
35 38 1 0 0 0 0
36 64 1 0 0 0 0
37 65 1 0 0 0 0
38 66 1 0 0 0 0
38 67 1 0 0 0 0
38 68 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]quinolin-6-yl]oxyethyl 4-methylbenzenesulfonate
4.2 InChl
InChI=1S/C29H30N2O6S/c1-20-5-13-25(14-6-20)38(33,34)36-18-17-35-24-12-16-27-22(19-24)9-15-26(31-27)21-7-10-23(11-8-21)30-28(32)37-29(2,3)4/h5-16,19H,17-18H2,1-4H3,(H,30,32)
4.3 InChlKey
CPUOEAVMCMLJTF-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC=C(C=C1)S(=O)(=O)OCCOC2=CC3=C(C=C2)N=C(C=C3)C4=CC=C(C=C4)NC(=O)OC(C)(C)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
