3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
77 80 0 1 0 0 0 0 0999 V2000
-3.1566 -1.5946 -1.4235 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.1610 -1.0783 -2.7871 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9325 -2.7783 -1.0674 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4417 -2.7054 0.1542 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4116 2.0744 -1.1642 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0274 1.4464 1.1632 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1945 1.7669 0.2730 N 0 0 0 0 0 0 0 0 0 0 0 0
5.8454 -0.2605 -0.5469 N 0 0 1 0 0 0 0 0 0 0 0 0
-4.3567 -0.3997 0.7936 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7142 -0.2961 -0.4643 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6722 -1.6439 1.5245 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6223 1.0450 -0.7700 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6407 0.8782 1.2247 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1874 -1.8658 1.7331 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9485 -1.7575 2.8856 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4828 -1.9282 -0.9526 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0932 1.7836 -1.8680 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2685 3.1600 0.2839 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9632 -1.7051 -0.7034 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2648 0.1489 0.7947 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8195 -2.4109 0.0178 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1634 3.1286 -1.8600 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7685 3.8513 -0.7532 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2134 -2.8413 0.0668 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4334 -1.2764 -1.6003 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6870 1.5181 1.1552 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4660 -2.0036 -0.5486 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1550 -2.4507 -0.2093 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1056 -3.1026 0.4383 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8855 -1.5375 -1.2286 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1791 1.5002 1.1538 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6401 0.4347 -1.5611 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4789 1.7985 -0.0151 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4845 1.1851 2.3217 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0841 1.7815 -0.0163 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0897 1.1683 2.3205 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3895 1.4664 1.1515 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1964 2.3858 -2.3137 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6053 1.1146 2.3975 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3276 -2.5277 0.9988 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1217 1.2325 2.1274 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6234 -1.0802 2.3600 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3765 -2.8297 2.2179 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7136 -1.8611 0.7722 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2757 -0.9732 3.5771 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8648 -1.6597 2.7576 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1486 -2.7271 3.3543 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6163 1.2859 -2.7030 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7313 3.6376 1.1390 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9053 -1.9810 -1.7647 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9300 -2.0745 -0.3377 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9275 -0.5544 1.5636 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3595 0.1747 0.8777 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8337 -2.2546 1.1015 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9390 -3.4952 -0.1068 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7590 3.7107 -2.6811 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8021 4.9334 -0.7886 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0130 -3.3588 0.5882 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6215 -0.5582 -2.3933 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0419 1.8016 2.1549 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0549 2.3090 0.4915 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4402 -2.2669 -1.6136 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3270 -0.9302 -0.4157 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3095 -3.8138 1.2340 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6488 -0.9983 -1.7784 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3001 0.1563 -2.5654 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7072 0.1949 -1.4862 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5258 1.5209 -1.4992 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0683 2.0475 -0.8903 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0196 0.9482 3.2376 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6174 0.9128 3.2627 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7851 3.2976 -2.1661 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8132 1.5351 -2.6239 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4992 2.5871 -3.1338 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6853 1.1536 2.2275 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3811 1.8501 3.1774 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3697 0.0910 2.7079 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 16 1 0 0 0 0
4 27 1 0 0 0 0
4 28 1 0 0 0 0
5 35 1 0 0 0 0
5 38 1 0 0 0 0
6 37 1 0 0 0 0
6 39 1 0 0 0 0
7 12 1 0 0 0 0
7 13 1 0 0 0 0
7 18 1 0 0 0 0
8 19 1 0 0 0 0
8 20 1 0 0 0 0
8 32 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 13 2 0 0 0 0
10 12 2 0 0 0 0
11 14 1 0 0 0 0
11 15 1 0 0 0 0
11 40 1 0 0 0 0
12 17 1 0 0 0 0
13 41 1 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 24 2 0 0 0 0
16 25 1 0 0 0 0
17 22 2 0 0 0 0
17 48 1 0 0 0 0
18 23 2 0 0 0 0
18 49 1 0 0 0 0
19 21 1 0 0 0 0
19 50 1 0 0 0 0
19 51 1 0 0 0 0
20 26 1 0 0 0 0
20 52 1 0 0 0 0
20 53 1 0 0 0 0
21 27 1 0 0 0 0
21 54 1 0 0 0 0
21 55 1 0 0 0 0
22 23 1 0 0 0 0
22 56 1 0 0 0 0
23 57 1 0 0 0 0
24 29 1 0 0 0 0
24 58 1 0 0 0 0
25 30 2 0 0 0 0
25 59 1 0 0 0 0
26 31 1 0 0 0 0
26 60 1 0 0 0 0
26 61 1 0 0 0 0
27 62 1 0 0 0 0
27 63 1 0 0 0 0
28 29 2 0 0 0 0
28 30 1 0 0 0 0
29 64 1 0 0 0 0
30 65 1 0 0 0 0
31 33 2 0 0 0 0
31 34 1 0 0 0 0
32 66 1 0 0 0 0
32 67 1 0 0 0 0
32 68 1 0 0 0 0
33 35 1 0 0 0 0
33 69 1 0 0 0 0
34 36 2 0 0 0 0
34 70 1 0 0 0 0
35 37 2 0 0 0 0
36 37 1 0 0 0 0
36 71 1 0 0 0 0
38 72 1 0 0 0 0
38 73 1 0 0 0 0
38 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
4. 国际命名与标识
4.1 IUPAC Name
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-[4-(2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]propan-1-amine
4.2 InChl
InChI=1S/C31H38N2O5S/c1-23(2)27-22-33-18-7-6-9-28(33)31(27)39(34,35)26-13-11-25(12-14-26)38-20-8-17-32(3)19-16-24-10-15-29(36-4)30(21-24)37-5/h6-7,9-15,18,21-23H,8,16-17,19-20H2,1-5H3
4.3 InChlKey
ITAMRBIZWGDOHW-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)C1=CN2C=CC=CC2=C1S(=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
