3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
65 66 0 1 0 0 0 0 0999 V2000
-0.3449 1.4681 -3.0403 Br 0 0 0 0 0 0 0 0 0 0 0 0
-1.4196 4.1343 1.9325 Br 0 0 0 0 0 0 0 0 0 0 0 0
-1.4606 -0.7228 2.0782 Br 0 0 0 0 0 0 0 0 0 0 0 0
-0.1587 -4.5312 -2.0197 Br 0 0 0 0 0 0 0 0 0 0 0 0
0.1528 3.3190 -0.6082 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8727 0.4879 1.9657 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9313 -2.7579 -0.2049 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0087 1.4902 -0.1176 N 0 0 0 0 0 0 0 0 0 0 0 0
5.6781 -1.1981 0.0826 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.1456 -1.1838 0.4289 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2291 -0.9926 0.1104 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5798 -2.1122 0.9449 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7404 2.8180 0.4202 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0160 0.3873 0.7425 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5101 3.4594 -0.2071 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1096 -2.2846 0.6385 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2442 2.6350 -0.0068 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1739 1.4194 -1.5659 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8970 0.7943 -0.3451 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8326 -0.5510 0.3901 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5642 1.4602 -0.4145 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7051 -3.1652 -0.3647 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1575 -1.5632 1.3588 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0343 -2.2119 -0.8968 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0715 2.7061 -0.5439 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7151 1.2112 -1.4927 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1670 2.3324 0.5990 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4688 1.8340 -1.5575 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9206 2.9553 0.5343 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1990 -1.7224 1.0758 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3485 -3.3245 -0.6476 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6036 -2.6031 0.0726 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2127 -2.1659 1.5123 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4482 -1.8217 -0.8536 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8018 -0.9994 -0.8983 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7080 -1.9461 2.0227 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0554 -3.0839 0.7639 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6234 3.4368 0.2219 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6186 2.7794 1.5078 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6579 3.6389 -1.2790 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3616 4.4549 0.2304 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0177 -1.4699 1.0046 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0592 2.4986 1.0650 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3499 1.6421 -0.4560 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1991 1.2397 -2.0270 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5989 2.3552 -1.9415 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8543 0.6145 -1.8488 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2772 0.6731 -1.3664 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6155 1.4585 0.1543 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0798 -1.2110 -0.0565 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4990 -0.3413 1.4146 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4523 -3.7226 -0.9251 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4753 -0.8801 2.1426 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6961 -1.9353 -1.9010 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1253 -2.2945 -0.9407 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6464 -3.2043 -0.6520 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0285 0.5273 -2.2785 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8322 2.5210 1.4387 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4680 -2.9616 1.3942 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2063 -2.6259 1.5549 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0523 -1.6828 2.4827 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4968 -1.0940 -1.6690 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4353 -2.2973 -0.8170 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7128 -2.5905 -1.1184 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0224 -3.4022 -0.9281 H 0 0 0 0 0 0 0 0 0 0 0 0
1 28 1 0 0 0 0
2 29 1 0 0 0 0
3 30 1 0 0 0 0
4 31 1 0 0 0 0
5 17 1 0 0 0 0
5 25 1 0 0 0 0
6 14 2 0 0 0 0
7 32 1 0 0 0 0
7 65 1 0 0 0 0
8 13 1 0 0 0 0
8 14 1 0 0 0 0
8 18 1 0 0 0 0
9 11 1 0 0 0 0
9 24 1 0 0 0 0
9 42 1 0 0 0 0
10 20 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 12 1 0 0 0 0
11 14 1 0 0 0 0
11 35 1 0 0 0 0
12 16 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 15 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
15 17 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
16 22 2 0 0 0 0
16 23 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
18 47 1 0 0 0 0
19 20 1 0 0 0 0
19 21 1 0 0 0 0
19 48 1 0 0 0 0
19 49 1 0 0 0 0
20 50 1 0 0 0 0
20 51 1 0 0 0 0
21 26 2 0 0 0 0
21 27 1 0 0 0 0
22 31 1 0 0 0 0
22 52 1 0 0 0 0
23 30 2 0 0 0 0
23 53 1 0 0 0 0
24 54 1 0 0 0 0
24 55 1 0 0 0 0
24 56 1 0 0 0 0
25 28 2 0 0 0 0
25 29 1 0 0 0 0
26 28 1 0 0 0 0
26 57 1 0 0 0 0
27 29 2 0 0 0 0
27 58 1 0 0 0 0
30 32 1 0 0 0 0
31 32 2 0 0 0 0
33 59 1 0 0 0 0
33 60 1 0 0 0 0
33 61 1 0 0 0 0
34 62 1 0 0 0 0
34 63 1 0 0 0 0
34 64 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[3-[2,6-dibromo-4-[2-(dimethylamino)ethyl]phenoxy]propyl]-3-(3,5-dibromo-4-hydroxyphenyl)-N-methyl-2-(methylamino)propanamide
4.2 InChl
InChI=1S/C24H31Br4N3O3/c1-29-21(14-16-12-17(25)22(32)18(26)13-16)24(33)31(4)7-5-9-34-23-19(27)10-15(11-20(23)28)6-8-30(2)3/h10-13,21,29,32H,5-9,14H2,1-4H3
4.3 InChlKey
CENSWLYEWZYUNU-UHFFFAOYSA-N
4.4 Canonical SMILES
CNC(CC1=CC(=C(C(=C1)Br)O)Br)C(=O)N(C)CCCOC2=C(C=C(C=C2Br)CCN(C)C)Br
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
