3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
89 93 0 1 0 0 0 0 0999 V2000
4.4647 2.3914 1.5070 S 0 0 0 0 0 0 0 0 0 0 0 0
8.9629 -1.8782 -0.8465 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0626 -0.4571 -0.7949 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9375 1.0730 0.6680 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1121 -1.9558 0.7165 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.6396 -0.0780 -0.8461 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3513 3.4852 1.1573 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2331 2.0168 2.8885 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7260 1.1188 -0.5818 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3446 -1.6500 -0.1162 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.6453 -1.2269 -0.3090 N 0 0 0 0 0 0 0 0 0 0 0 0
9.2408 0.5241 -1.1399 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4439 -0.5987 -0.4766 C 0 0 2 0 0 0 0 0 0 0 0 0
9.3120 0.3365 -2.6529 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7864 -1.0715 -2.9898 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9509 -2.1099 -2.2549 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2348 -0.9233 0.2733 C 0 0 1 0 0 0 0 0 0 0 0 0
5.9530 0.2399 1.2174 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9500 -1.4722 -0.3331 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7683 -1.8796 0.5211 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8784 2.7784 0.8366 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9109 -1.7184 1.6057 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5218 -1.6391 1.4083 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.3410 1.1453 -1.1002 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2426 -1.9617 -0.7624 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0189 -1.7220 0.1080 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8615 -1.8831 -0.9584 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3640 -1.4772 2.4820 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1655 -1.4936 0.9477 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7735 3.6410 -0.2546 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7297 2.2191 1.3965 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.8031 0.7914 -1.3632 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7212 1.8156 -2.3255 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.2182 2.0414 0.1314 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5709 -1.4252 0.6253 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7304 -1.4026 2.2543 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2870 -1.2930 0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5200 3.9443 -0.7859 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4763 2.5225 0.8652 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3713 3.3852 -0.2259 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4541 -2.3676 1.1524 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0460 -0.4166 -0.2130 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2943 0.0295 -0.5909 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8120 -2.3016 0.8410 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4039 -0.3505 -0.5244 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4953 -2.4554 -0.3660 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9690 3.7094 -0.7939 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2641 0.5195 -0.7445 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7937 1.4986 -0.9139 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5975 -0.4965 0.6049 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9893 1.0773 -3.0918 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3217 0.5054 -3.0931 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7405 -1.2407 -4.0707 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8348 -1.1710 -2.6828 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3637 -3.1086 -2.4295 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9163 -2.1170 -2.6169 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7371 -1.7275 0.8276 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8482 0.8452 1.3941 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5977 -0.1499 2.1779 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1942 -2.3061 -1.0034 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4730 -0.6960 -0.9464 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3276 -1.6523 2.6089 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8657 -2.1186 -1.6379 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4736 -1.9567 -1.9728 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0069 -1.4064 3.5020 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6551 4.0818 -0.7111 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7873 1.5400 2.2421 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.2359 0.2664 -0.5038 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.4085 1.6807 -1.5665 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.8898 0.1102 -2.2174 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4013 2.5754 -2.7292 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5289 1.0838 -3.1187 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7816 2.3399 -2.1342 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9629 2.8455 0.0940 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2529 2.5423 0.2388 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3890 1.4693 1.0508 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4139 -1.2718 3.0867 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4512 4.6176 -1.6362 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4114 2.0793 1.3091 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1040 -3.1630 1.8063 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3704 0.3199 -0.6422 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4770 -3.0408 1.2791 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7015 0.4106 -1.2374 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9464 -2.6033 0.6193 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8856 -3.3204 -0.6432 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2852 -2.3494 -1.1142 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3919 4.5813 -0.2851 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9030 3.9263 -1.8655 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6596 2.8666 -0.6801 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 7 2 0 0 0 0
1 8 2 0 0 0 0
1 21 1 0 0 0 0
2 13 1 0 0 0 0
2 16 1 0 0 0 0
3 13 1 0 0 0 0
3 17 1 0 0 0 0
4 18 1 0 0 0 0
5 19 1 0 0 0 0
5 20 1 0 0 0 0
6 24 1 0 0 0 0
6 43 1 0 0 0 0
9 43 2 0 0 0 0
10 26 1 0 0 0 0
10 29 2 0 0 0 0
11 37 1 0 0 0 0
11 43 1 0 0 0 0
11 46 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 48 1 0 0 0 0
12 49 1 0 0 0 0
13 50 1 0 0 0 0
14 15 1 0 0 0 0
14 51 1 0 0 0 0
14 52 1 0 0 0 0
15 16 1 0 0 0 0
15 53 1 0 0 0 0
15 54 1 0 0 0 0
16 55 1 0 0 0 0
16 56 1 0 0 0 0
17 18 1 0 0 0 0
17 19 1 0 0 0 0
17 57 1 0 0 0 0
18 58 1 0 0 0 0
18 59 1 0 0 0 0
19 60 1 0 0 0 0
19 61 1 0 0 0 0
20 22 2 0 0 0 0
20 25 1 0 0 0 0
21 30 2 0 0 0 0
21 31 1 0 0 0 0
22 23 1 0 0 0 0
22 62 1 0 0 0 0
23 26 2 0 0 0 0
23 28 1 0 0 0 0
24 32 1 0 0 0 0
24 33 1 0 0 0 0
24 34 1 0 0 0 0
25 27 2 0 0 0 0
25 63 1 0 0 0 0
26 27 1 0 0 0 0
27 64 1 0 0 0 0
28 36 2 0 0 0 0
28 65 1 0 0 0 0
29 35 1 0 0 0 0
29 36 1 0 0 0 0
30 38 1 0 0 0 0
30 66 1 0 0 0 0
31 39 2 0 0 0 0
31 67 1 0 0 0 0
32 68 1 0 0 0 0
32 69 1 0 0 0 0
32 70 1 0 0 0 0
33 71 1 0 0 0 0
33 72 1 0 0 0 0
33 73 1 0 0 0 0
34 74 1 0 0 0 0
34 75 1 0 0 0 0
34 76 1 0 0 0 0
35 41 2 0 0 0 0
35 42 1 0 0 0 0
36 77 1 0 0 0 0
37 44 2 0 0 0 0
37 45 1 0 0 0 0
38 40 2 0 0 0 0
38 78 1 0 0 0 0
39 40 1 0 0 0 0
39 79 1 0 0 0 0
40 47 1 0 0 0 0
41 44 1 0 0 0 0
41 80 1 0 0 0 0
42 45 2 0 0 0 0
42 81 1 0 0 0 0
44 82 1 0 0 0 0
45 83 1 0 0 0 0
46 84 1 0 0 0 0
46 85 1 0 0 0 0
46 86 1 0 0 0 0
47 87 1 0 0 0 0
47 88 1 0 0 0 0
47 89 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[3-[2-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]quinolin-6-yl]oxy-2-(oxan-2-yloxy)propyl] 4-methylbenzenesulfonate
4.2 InChl
InChI=1S/C36H42N2O8S/c1-25-9-17-31(18-10-25)47(40,41)44-24-30(45-34-8-6-7-21-42-34)23-43-29-16-20-33-27(22-29)13-19-32(37-33)26-11-14-28(15-12-26)38(5)35(39)46-36(2,3)4/h9-20,22,30,34H,6-8,21,23-24H2,1-5H3
4.3 InChlKey
SFJUTCLRTXAVQJ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC=C(C=C1)S(=O)(=O)OCC(COC2=CC3=C(C=C2)N=C(C=C3)C4=CC=C(C=C4)N(C)C(=O)OC(C)(C)C)OC5CCCCO5
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
