3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 56 0 0 0 0 0 0 0999 V2000
-5.8649 3.0757 1.1879 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-4.3083 -4.8254 0.2887 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3.8475 0.2553 -0.6861 N 0 0 0 0 0 0 0 0 0 0 0 0
6.0996 -0.1962 1.0698 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6369 0.8699 -0.4035 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7155 0.3805 0.7706 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2172 0.5764 -1.1055 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8808 1.1114 -1.3704 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7296 -0.5164 1.4890 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2321 -0.3194 -0.3871 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4709 0.7406 -0.9991 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4809 1.6157 -0.6729 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9716 -0.5664 -0.9345 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3498 -0.4610 -0.5603 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0655 -1.0541 1.7534 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4923 3.0939 -0.5915 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8782 1.3948 -0.0255 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3131 -1.5223 -0.3535 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1562 1.5833 1.3196 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8075 1.7152 -1.0032 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4495 -2.0967 0.9070 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0966 -1.9621 -1.4168 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3937 2.1052 1.6961 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0450 2.2372 -0.6266 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3771 -3.1193 1.1059 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0242 -2.9846 -1.2178 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3381 2.4321 0.7230 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1644 -3.5634 0.0435 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7257 0.0743 1.1250 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8619 1.4229 1.0866 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3212 0.4167 -2.1856 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4516 1.6312 -0.9071 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9775 0.9858 -2.4568 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0846 2.1655 -1.1499 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4950 -1.5712 1.2910 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6273 -0.3564 2.5693 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0947 -1.3616 -0.7060 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2397 -0.0143 -0.6946 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4986 -1.4891 -1.1377 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9936 -0.9247 2.8390 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9153 -2.1148 1.5219 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0885 -0.7814 1.4717 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4820 3.4192 0.4540 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3782 3.5261 -1.0648 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3737 3.5312 -1.0989 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4284 1.3324 2.0868 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5907 1.5678 -2.0580 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8431 -1.7612 1.7448 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9989 -1.5207 -2.4057 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6083 2.2515 2.7516 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7711 2.4872 -1.3958 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4757 -3.5609 2.0943 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6310 -3.3202 -2.0549 H 0 0 0 0 0 0 0 0 0 0 0 0
1 27 1 0 0 0 0
2 28 1 0 0 0 0
3 6 1 0 0 0 0
3 7 1 0 0 0 0
3 8 1 0 0 0 0
4 9 1 0 0 0 0
4 10 1 0 0 0 0
4 15 1 0 0 0 0
5 12 1 0 0 0 0
5 14 1 0 0 0 0
5 17 1 0 0 0 0
6 9 1 0 0 0 0
6 29 1 0 0 0 0
6 30 1 0 0 0 0
7 10 1 0 0 0 0
7 31 1 0 0 0 0
7 32 1 0 0 0 0
8 11 1 0 0 0 0
8 33 1 0 0 0 0
8 34 1 0 0 0 0
9 35 1 0 0 0 0
9 36 1 0 0 0 0
10 37 1 0 0 0 0
10 38 1 0 0 0 0
11 12 2 0 0 0 0
11 13 1 0 0 0 0
12 16 1 0 0 0 0
13 14 2 0 0 0 0
13 39 1 0 0 0 0
14 18 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
16 45 1 0 0 0 0
17 19 2 0 0 0 0
17 20 1 0 0 0 0
18 21 2 0 0 0 0
18 22 1 0 0 0 0
19 23 1 0 0 0 0
19 46 1 0 0 0 0
20 24 2 0 0 0 0
20 47 1 0 0 0 0
21 25 1 0 0 0 0
21 48 1 0 0 0 0
22 26 2 0 0 0 0
22 49 1 0 0 0 0
23 27 2 0 0 0 0
23 50 1 0 0 0 0
24 27 1 0 0 0 0
24 51 1 0 0 0 0
25 28 2 0 0 0 0
25 52 1 0 0 0 0
26 28 1 0 0 0 0
26 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[[1,5-bis(4-chlorophenyl)-2-methylpyrrol-3-yl]methyl]-4-methylpiperazine
4.2 InChl
InChI=1S/C23H25Cl2N3/c1-17-19(16-27-13-11-26(2)12-14-27)15-23(18-3-5-20(24)6-4-18)28(17)22-9-7-21(25)8-10-22/h3-10,15H,11-14,16H2,1-2H3
4.3 InChlKey
YWZIODCWLMCMMW-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C=C(N1C2=CC=C(C=C2)Cl)C3=CC=C(C=C3)Cl)CN4CCN(CC4)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
