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
4.3893 -1.1859 2.0409 S 0 0 0 0 0 0 0 0 0 0 0 0
4.2910 0.2450 1.8000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3786 -1.8635 2.8385 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2749 -0.9384 -2.2735 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.1246 -2.0862 1.6579 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1568 4.3075 -1.1848 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2635 3.4947 1.5655 N 0 0 0 0 0 0 0 0 0 0 0 0
5.9225 -1.5468 2.7065 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7170 -0.3307 -1.4734 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1256 0.7785 -2.1406 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8179 -1.3948 -1.5715 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5039 -1.7549 -2.6171 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0983 0.3738 -2.6215 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7112 2.1256 -2.2946 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4631 -1.9099 -1.4840 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9346 -0.5320 -0.7935 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8964 -0.9246 0.2022 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2069 -1.7875 -0.2381 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0767 -2.6551 -1.0213 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6013 2.9697 -1.0105 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6081 -0.0186 1.0372 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9914 -0.7702 -0.8667 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2382 -2.2150 0.6125 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2909 -2.8314 -0.3516 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4942 -2.0087 0.4848 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5619 1.4563 0.9742 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8222 -3.1856 -1.0533 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7180 -3.3633 0.0049 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3543 -0.7626 1.9220 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2833 2.0365 1.6081 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6119 4.2849 -1.0281 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5574 5.2419 -0.2308 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8103 3.9652 0.2557 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4039 4.0289 2.6228 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1321 -1.2429 1.9210 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1156 -2.7119 -2.9848 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9810 -1.2441 -3.4620 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8545 0.9104 -3.1790 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7606 2.0199 -2.5949 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2124 2.6548 -3.1176 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6553 0.2779 -0.7273 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3713 -3.4744 -1.1055 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5299 3.0416 -0.7763 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0559 2.4526 -0.1547 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7221 0.2256 -1.2063 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5083 -3.8041 0.0838 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6435 1.7654 -0.0748 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4396 1.8769 1.4831 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3218 -1.5925 -0.0965 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6863 -3.0705 0.6675 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4081 -4.0671 -1.5374 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9969 -4.3568 0.3396 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0277 -0.4712 2.7161 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5444 -2.8577 2.1578 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3821 1.6077 1.1492 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2721 1.6969 2.6538 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9174 3.9420 -0.0327 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0849 3.6398 -1.7752 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0268 5.2873 -1.1841 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7351 4.9417 0.8084 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9622 6.2502 -0.3730 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4757 5.3166 -0.3897 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9935 -2.4238 3.2390 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4788 3.6300 -0.5435 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7951 3.6257 0.0214 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8182 5.0607 0.2210 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7779 3.7372 3.6106 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4039 5.1245 2.6021 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3683 3.6823 2.5271 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3429 -2.0558 1.2218 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9800 -1.1508 2.6059 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0275 -0.2977 1.3824 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 25 1 0 0 0 0
4 11 1 0 0 0 0
4 12 1 0 0 0 0
4 13 1 0 0 0 0
5 23 1 0 0 0 0
5 29 1 0 0 0 0
5 54 1 0 0 0 0
6 20 1 0 0 0 0
6 31 1 0 0 0 0
6 32 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 1 0 0 0 0
9 11 2 0 0 0 0
9 16 1 0 0 0 0
10 13 2 0 0 0 0
10 14 1 0 0 0 0
11 19 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 38 1 0 0 0 0
14 20 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
15 22 2 0 0 0 0
15 27 1 0 0 0 0
16 18 2 0 0 0 0
16 41 1 0 0 0 0
17 21 1 0 0 0 0
17 22 1 0 0 0 0
17 23 2 0 0 0 0
18 24 1 0 0 0 0
18 25 1 0 0 0 0
19 24 2 0 0 0 0
19 42 1 0 0 0 0
20 43 1 0 0 0 0
20 44 1 0 0 0 0
21 26 1 0 0 0 0
21 29 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 49 1 0 0 0 0
25 50 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 28 2 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]-1-[[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]methyl]indol-5-yl]-N-methylmethanesulfonamide
4.2 InChl
InChI=1S/C27H37N5O2S/c1-28-35(33,34)19-21-7-9-27-25(15-21)23(11-13-31(4)5)18-32(27)17-20-6-8-26-24(14-20)22(16-29-26)10-12-30(2)3/h6-9,14-16,18,28-29H,10-13,17,19H2,1-5H3
4.3 InChlKey
RFUHQZCKISNFJJ-UHFFFAOYSA-N
4.4 Canonical SMILES
CNS(=O)(=O)CC1=CC2=C(C=C1)N(C=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
