3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
72 75 0 0 0 0 0 0 0999 V2000
-5.4056 -0.5854 -1.9997 S 0 0 0 0 0 0 0 0 0 0 0 0
-5.5657 0.7070 -2.6471 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2303 -1.3985 -2.2726 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0058 2.5697 1.3719 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3034 -2.8878 3.0319 N 0 0 0 0 0 0 0 0 0 0 0 0
5.0391 2.2969 -2.0514 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1087 -3.4720 -1.6488 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.7931 -1.5423 -2.2884 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7305 0.3670 1.3659 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1091 1.5668 1.6258 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0575 0.6507 0.9374 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2940 1.8765 2.1075 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1255 -0.9739 1.5074 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2043 2.0395 0.9500 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2769 2.0548 0.9981 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3269 -1.5777 2.9089 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1512 -0.1432 0.5386 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9095 1.1209 -0.5287 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3484 0.4802 0.1683 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7762 0.2466 -1.2424 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9829 0.9456 0.5182 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3948 2.6765 0.5825 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0940 2.4010 -1.0558 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4660 1.8686 0.1906 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4815 3.3208 0.4528 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9260 -1.2076 -1.0323 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5120 -0.3535 -0.2550 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3953 3.5189 -0.5863 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4575 0.9989 -2.1715 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9614 -2.0415 -1.8954 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7547 -2.7503 3.1625 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2432 -3.6162 4.1776 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5222 -4.2460 -2.7438 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4880 -3.8414 -0.3757 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1013 -1.0694 -1.8011 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6306 1.0765 2.7801 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2717 2.7779 2.7351 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9335 -0.9214 1.2562 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5617 -1.6522 0.7617 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8184 3.5574 1.4769 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4107 -1.6736 3.0641 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0291 -0.8873 3.6857 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0636 -1.2262 0.5223 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8505 -0.0373 0.9560 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4873 3.7572 0.5995 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3997 2.3461 -0.0980 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9590 -1.5052 -1.2581 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7813 -1.4204 0.0328 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9280 4.1777 0.8303 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5020 -1.3335 0.2324 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4511 0.1508 -0.0107 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5536 4.5048 -1.0104 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2015 0.7287 -2.9080 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3749 3.0678 -2.6122 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9235 -1.7134 -1.7458 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1994 -1.8214 -2.9455 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2054 -2.3078 2.2697 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0383 -2.1450 4.0313 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2208 -3.7367 3.2722 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3206 -3.7754 4.0564 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0753 -3.0861 5.1222 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2109 -4.6106 4.2543 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6711 -2.5599 -2.2029 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4508 -4.0471 -2.8622 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0237 -4.0178 -3.6909 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6570 -5.3199 -2.5721 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9874 -3.3665 0.4738 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5788 -4.9210 -0.2078 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4229 -3.5837 -0.3417 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8882 -1.5498 -2.3896 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2379 -1.3487 -0.7535 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2014 0.0123 -1.9209 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 8 1 0 0 0 0
1 27 1 0 0 0 0
4 10 1 0 0 0 0
4 14 1 0 0 0 0
4 40 1 0 0 0 0
5 16 1 0 0 0 0
5 31 1 0 0 0 0
5 32 1 0 0 0 0
6 23 1 0 0 0 0
6 29 1 0 0 0 0
6 54 1 0 0 0 0
7 30 1 0 0 0 0
7 33 1 0 0 0 0
7 34 1 0 0 0 0
8 35 1 0 0 0 0
8 63 1 0 0 0 0
9 10 2 0 0 0 0
9 11 1 0 0 0 0
9 13 1 0 0 0 0
10 12 1 0 0 0 0
11 14 2 0 0 0 0
11 17 1 0 0 0 0
12 15 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 16 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
14 22 1 0 0 0 0
15 21 2 0 0 0 0
15 25 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
17 19 2 0 0 0 0
17 43 1 0 0 0 0
18 20 1 0 0 0 0
18 21 1 0 0 0 0
18 23 2 0 0 0 0
19 24 1 0 0 0 0
19 27 1 0 0 0 0
20 26 1 0 0 0 0
20 29 2 0 0 0 0
21 44 1 0 0 0 0
22 24 2 0 0 0 0
22 45 1 0 0 0 0
23 28 1 0 0 0 0
24 46 1 0 0 0 0
25 28 2 0 0 0 0
25 49 1 0 0 0 0
26 30 1 0 0 0 0
26 47 1 0 0 0 0
26 48 1 0 0 0 0
27 50 1 0 0 0 0
27 51 1 0 0 0 0
28 52 1 0 0 0 0
29 53 1 0 0 0 0
30 55 1 0 0 0 0
30 56 1 0 0 0 0
31 57 1 0 0 0 0
31 58 1 0 0 0 0
31 59 1 0 0 0 0
32 60 1 0 0 0 0
32 61 1 0 0 0 0
32 62 1 0 0 0 0
33 64 1 0 0 0 0
33 65 1 0 0 0 0
33 66 1 0 0 0 0
34 67 1 0 0 0 0
34 68 1 0 0 0 0
34 69 1 0 0 0 0
35 70 1 0 0 0 0
35 71 1 0 0 0 0
35 72 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[3-[2-(dimethylamino)ethyl]-2-[[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]methyl]-1H-indol-5-yl]-N-methylmethanesulfonamide
4.2 InChl
InChI=1S/C27H37N5O2S/c1-28-35(33,34)18-20-7-9-26-24(15-20)22(11-13-32(4)5)27(30-26)16-19-6-8-25-23(14-19)21(17-29-25)10-12-31(2)3/h6-9,14-15,17,28-30H,10-13,16,18H2,1-5H3
4.3 InChlKey
UVOHQDUMFGSNEJ-UHFFFAOYSA-N
4.4 Canonical SMILES
CNS(=O)(=O)CC1=CC2=C(C=C1)NC(=C2CCN(C)C)CC3=CC4=C(C=C3)NC=C4CCN(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
