3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
80 83 0 1 0 0 0 0 0999 V2000
2.9532 1.7490 -1.4970 S 0 0 0 0 0 0 0 0 0 0 0 0
2.9319 1.2843 -2.8789 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7157 2.9340 -1.1162 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6220 2.6896 0.2624 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5370 -2.0165 -1.2610 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1050 -1.4483 1.0528 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5364 -0.7744 0.9885 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.9963 0.2058 -0.4443 N 0 0 1 0 0 0 0 0 0 0 0 0
4.2135 0.5001 0.6065 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5600 0.4272 -0.6021 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5597 1.6756 1.4343 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4819 -0.9452 -0.9701 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1018 -1.6776 0.0447 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8764 1.6634 2.8215 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0841 1.8624 1.6152 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2343 -1.1239 2.2090 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9416 -1.6367 -2.0724 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2088 -3.0724 0.0119 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2862 2.0318 -0.9717 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0412 -3.0320 -2.1186 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6656 -3.7368 -1.0913 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0263 2.9008 0.0879 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2327 1.3839 -1.6168 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1453 1.6526 -0.5432 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9967 2.3535 0.1751 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3730 -0.2615 0.8911 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3406 2.4741 -0.1427 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2872 3.1221 0.5022 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0807 1.6049 -1.2023 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6509 1.9944 -0.4402 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7604 -1.6314 1.1850 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8040 -0.4666 -1.4636 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2537 -1.5836 1.1463 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5787 -1.8244 -0.0504 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5350 -1.2987 2.3073 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1850 -1.7798 -0.0862 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1413 -1.2544 2.2715 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4662 -1.4948 1.0748 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3454 -2.3002 -2.4012 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5534 -1.1504 2.2824 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1996 2.5919 0.9727 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4277 1.0983 3.5756 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8530 1.2779 2.7634 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8186 2.6897 3.2044 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6340 1.6025 0.7044 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2929 2.9169 1.8336 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4971 1.3007 2.4556 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3739 -2.2060 2.2586 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6308 -0.8500 3.0712 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2290 -0.6852 2.2079 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4356 -1.1248 -2.8841 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6894 -3.6397 0.8008 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6228 -3.5712 -2.9643 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7305 -4.8204 -1.1472 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8299 3.4125 0.6089 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4138 0.6995 -2.4408 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1089 1.9890 -0.1395 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1201 1.9690 -1.5944 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1397 3.4392 0.0946 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9798 2.1567 1.2522 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4645 -0.3119 1.0007 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0291 0.4193 1.6771 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4836 3.7987 1.3293 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8478 1.0715 -1.7526 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1305 -2.4042 0.5013 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0840 -1.9588 2.1819 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4884 0.9198 -0.3514 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6577 2.2976 -1.4948 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6679 -1.5520 -1.4456 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8731 -0.2509 -1.3527 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4955 -0.1444 -2.4650 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1859 -2.0522 -0.9193 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0505 -1.1066 3.2446 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6495 -1.0249 3.2104 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9129 -3.2283 -2.2733 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9858 -1.4510 -2.6634 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6661 -2.4572 -3.2456 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3068 -0.1438 2.6370 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3633 -1.9186 3.0395 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6292 -1.1619 2.0840 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
1 3 2 0 0 0 0
1 10 1 0 0 0 0
1 19 1 0 0 0 0
4 27 1 0 0 0 0
4 30 1 0 0 0 0
5 36 1 0 0 0 0
5 39 1 0 0 0 0
6 38 1 0 0 0 0
6 40 1 0 0 0 0
7 9 1 0 0 0 0
7 13 1 0 0 0 0
7 16 1 0 0 0 0
8 24 1 0 0 0 0
8 26 1 0 0 0 0
8 32 1 0 0 0 0
9 10 2 0 0 0 0
9 11 1 0 0 0 0
10 12 1 0 0 0 0
11 14 1 0 0 0 0
11 15 1 0 0 0 0
11 41 1 0 0 0 0
12 13 1 0 0 0 0
12 17 2 0 0 0 0
13 18 2 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
15 45 1 0 0 0 0
15 46 1 0 0 0 0
15 47 1 0 0 0 0
16 48 1 0 0 0 0
16 49 1 0 0 0 0
16 50 1 0 0 0 0
17 20 1 0 0 0 0
17 51 1 0 0 0 0
18 21 1 0 0 0 0
18 52 1 0 0 0 0
19 22 2 0 0 0 0
19 23 1 0 0 0 0
20 21 2 0 0 0 0
20 53 1 0 0 0 0
21 54 1 0 0 0 0
22 28 1 0 0 0 0
22 55 1 0 0 0 0
23 29 2 0 0 0 0
23 56 1 0 0 0 0
24 25 1 0 0 0 0
24 57 1 0 0 0 0
24 58 1 0 0 0 0
25 30 1 0 0 0 0
25 59 1 0 0 0 0
25 60 1 0 0 0 0
26 31 1 0 0 0 0
26 61 1 0 0 0 0
26 62 1 0 0 0 0
27 28 2 0 0 0 0
27 29 1 0 0 0 0
28 63 1 0 0 0 0
29 64 1 0 0 0 0
30 67 1 0 0 0 0
30 68 1 0 0 0 0
31 33 1 0 0 0 0
31 65 1 0 0 0 0
31 66 1 0 0 0 0
32 69 1 0 0 0 0
32 70 1 0 0 0 0
32 71 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
34 72 1 0 0 0 0
35 37 2 0 0 0 0
35 73 1 0 0 0 0
36 38 2 0 0 0 0
37 38 1 0 0 0 0
37 74 1 0 0 0 0
39 75 1 0 0 0 0
39 76 1 0 0 0 0
39 77 1 0 0 0 0
40 78 1 0 0 0 0
40 79 1 0 0 0 0
40 80 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-[4-(1-methyl-2-propan-2-ylindol-3-yl)sulfonylphenoxy]propan-1-amine
4.2 InChl
InChI=1S/C32H40N2O5S/c1-23(2)31-32(27-10-7-8-11-28(27)34(31)4)40(35,36)26-15-13-25(14-16-26)39-21-9-19-33(3)20-18-24-12-17-29(37-5)30(22-24)38-6/h7-8,10-17,22-23H,9,18-21H2,1-6H3
4.3 InChlKey
OGLMUIRZIMTHMN-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)C1=C(C2=CC=CC=C2N1C)S(=O)(=O)C3=CC=C(C=C3)OCCCN(C)CCC4=CC(=C(C=C4)OC)OC
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
