3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
77 81 0 1 0 0 0 0 0999 V2000
-3.1154 -2.4815 1.2660 S 0 0 0 0 0 0 0 0 0 0 0 0
-7.3950 2.3747 -0.1848 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6199 0.8228 -0.4575 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5337 -1.0350 0.6351 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4588 1.8934 0.9905 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1114 -3.4530 0.8551 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7594 -2.3059 2.6606 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8838 1.2969 -0.2988 N 0 0 0 0 0 0 0 0 0 0 0 0
9.1139 0.4364 -1.0401 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.8905 0.0571 -0.7484 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9598 1.0234 -0.0167 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.0495 0.4425 -2.2166 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4275 1.9133 -2.3397 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4604 2.7841 -1.5505 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6852 1.0854 0.5917 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.4367 -0.2071 1.3607 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4039 1.6120 -0.0415 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1425 1.7444 0.6824 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6163 -2.8946 0.4308 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2291 1.3823 1.6684 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1317 1.2272 1.3545 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7010 1.9522 -0.6184 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5872 1.4368 0.0358 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6521 1.7979 -0.9304 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0726 0.8637 2.3273 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7599 0.9449 0.6700 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6583 -3.6150 -0.7631 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3895 -2.4981 0.9633 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4094 0.7187 1.9856 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1294 0.8153 0.2325 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7531 -3.5424 -0.8916 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4736 -3.9387 -1.4242 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7951 -2.8220 0.3021 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4606 -0.1098 -0.7576 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1218 1.6144 0.8003 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7762 0.5637 -0.6123 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7839 -0.2356 -1.1801 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4452 1.4886 0.3780 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0199 -3.8885 -1.5986 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1527 1.2622 -0.4571 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4692 -0.5273 -2.0630 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5113 -0.9685 -0.6798 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8804 0.0860 -0.2765 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0468 0.7945 1.0527 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8144 -0.1838 -2.6887 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1091 0.2593 -2.7506 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4418 2.2164 -3.3918 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4406 2.0493 -1.9415 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4561 2.7616 -1.9889 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8000 3.8246 -1.5681 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0799 1.8464 1.2783 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3648 -0.7626 1.5312 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9854 0.0287 2.3309 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6236 2.5409 -0.5829 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0360 0.8882 -0.7811 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5801 1.2184 2.6854 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3675 2.2659 -1.4164 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9743 1.9727 -1.9553 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7680 0.6896 3.3568 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6026 -3.9273 -1.1997 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3326 -1.9310 1.8878 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1351 0.4319 2.7394 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5193 -4.5003 -2.3536 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7447 -2.5062 0.7262 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7009 -0.7443 -1.2086 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8835 2.3454 1.5696 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9903 -0.9699 -1.9523 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1800 2.1336 0.8495 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4032 -4.8471 -1.2351 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8627 -3.9607 -2.6801 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7839 -3.1202 -1.4369 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9594 2.3260 -0.6349 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2454 1.0804 0.6194 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1341 1.0474 -0.8947 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2367 -1.5489 -1.7423 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9543 -0.3117 -3.0059 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5424 -0.5069 -2.2831 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 19 1 0 0 0 0
2 11 1 0 0 0 0
2 14 1 0 0 0 0
3 11 1 0 0 0 0
3 15 1 0 0 0 0
4 16 1 0 0 0 0
5 17 1 0 0 0 0
5 18 1 0 0 0 0
8 23 1 0 0 0 0
8 26 2 0 0 0 0
9 36 1 0 0 0 0
9 40 1 0 0 0 0
9 41 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 42 1 0 0 0 0
10 43 1 0 0 0 0
11 44 1 0 0 0 0
12 13 1 0 0 0 0
12 45 1 0 0 0 0
12 46 1 0 0 0 0
13 14 1 0 0 0 0
13 47 1 0 0 0 0
13 48 1 0 0 0 0
14 49 1 0 0 0 0
14 50 1 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
15 51 1 0 0 0 0
16 52 1 0 0 0 0
16 53 1 0 0 0 0
17 54 1 0 0 0 0
17 55 1 0 0 0 0
18 20 2 0 0 0 0
18 22 1 0 0 0 0
19 27 2 0 0 0 0
19 28 1 0 0 0 0
20 21 1 0 0 0 0
20 56 1 0 0 0 0
21 23 2 0 0 0 0
21 25 1 0 0 0 0
22 24 2 0 0 0 0
22 57 1 0 0 0 0
23 24 1 0 0 0 0
24 58 1 0 0 0 0
25 29 2 0 0 0 0
25 59 1 0 0 0 0
26 29 1 0 0 0 0
26 30 1 0 0 0 0
27 32 1 0 0 0 0
27 60 1 0 0 0 0
28 33 2 0 0 0 0
28 61 1 0 0 0 0
29 62 1 0 0 0 0
30 34 2 0 0 0 0
30 35 1 0 0 0 0
31 32 2 0 0 0 0
31 33 1 0 0 0 0
31 39 1 0 0 0 0
32 63 1 0 0 0 0
33 64 1 0 0 0 0
34 37 1 0 0 0 0
34 65 1 0 0 0 0
35 38 2 0 0 0 0
35 66 1 0 0 0 0
36 37 2 0 0 0 0
36 38 1 0 0 0 0
37 67 1 0 0 0 0
38 68 1 0 0 0 0
39 69 1 0 0 0 0
39 70 1 0 0 0 0
39 71 1 0 0 0 0
40 72 1 0 0 0 0
40 73 1 0 0 0 0
40 74 1 0 0 0 0
41 75 1 0 0 0 0
41 76 1 0 0 0 0
41 77 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[3-[2-[4-(dimethylamino)phenyl]quinolin-6-yl]oxy-2-(oxan-2-yloxy)propyl] 4-methylbenzenesulfonate
4.2 InChl
InChI=1S/C32H36N2O6S/c1-23-7-15-29(16-8-23)41(35,36)39-22-28(40-32-6-4-5-19-37-32)21-38-27-14-18-31-25(20-27)11-17-30(33-31)24-9-12-26(13-10-24)34(2)3/h7-18,20,28,32H,4-6,19,21-22H2,1-3H3
4.3 InChlKey
BOSARGWAKNCXOI-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)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
