3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 51 0 0 0 0 0 0 0999 V2000
3.5854 2.9005 0.6410 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5789 2.7690 -0.2160 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7365 -0.0730 -0.0934 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4676 -2.8676 -0.4005 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7485 -0.1220 -0.9450 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5987 -0.5047 0.2716 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6596 0.8754 -0.6382 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6489 -1.5743 -0.0438 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8124 2.2358 -0.4852 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2861 0.5805 -0.4540 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6414 1.7696 -0.1941 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4547 -1.9431 1.2023 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0109 3.0923 -0.5676 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6930 2.1159 0.0676 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4730 -3.0321 0.9047 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7938 1.2852 0.1178 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1632 1.6271 0.3843 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9678 -0.4988 0.0359 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9530 0.5531 0.3478 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3470 -1.8581 -0.1078 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6028 -2.4123 0.0065 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1433 -4.0577 -0.4755 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4739 -3.8041 -0.2260 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9858 2.9435 0.8676 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3955 0.2841 -1.7325 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2888 -1.0269 -1.3629 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0981 0.3893 0.6657 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9403 -0.8693 1.0707 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3236 -1.2066 -0.8262 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1514 -2.4684 -0.4387 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8356 -0.4009 -0.5080 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9747 -1.0572 1.5849 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7801 -2.2906 1.9934 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3955 3.7511 -0.0576 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5938 3.0210 0.3562 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7473 4.1440 -0.7212 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6523 2.7885 -1.4010 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8918 3.1718 0.2543 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9806 -3.9441 0.5521 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1829 -2.7061 0.1378 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0388 -3.2793 1.8084 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0087 0.4227 0.4942 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4730 -2.7541 -0.5411 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5229 -1.8908 0.2309 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6185 -4.9759 -0.6988 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2641 -4.5415 -0.2135 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2485 3.9885 1.0651 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5563 2.6408 -0.0184 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2770 2.3751 1.7587 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 24 1 0 0 0 0
2 9 1 0 0 0 0
2 11 1 0 0 0 0
2 34 1 0 0 0 0
3 16 1 0 0 0 0
3 18 2 0 0 0 0
4 20 1 0 0 0 0
4 22 1 0 0 0 0
4 43 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 25 1 0 0 0 0
5 26 1 0 0 0 0
6 8 1 0 0 0 0
6 27 1 0 0 0 0
6 28 1 0 0 0 0
7 9 2 0 0 0 0
7 10 1 0 0 0 0
8 12 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 13 1 0 0 0 0
10 11 2 0 0 0 0
10 31 1 0 0 0 0
11 14 1 0 0 0 0
12 15 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 16 2 0 0 0 0
14 38 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
16 17 1 0 0 0 0
17 19 2 0 0 0 0
18 19 1 0 0 0 0
18 20 1 0 0 0 0
19 42 1 0 0 0 0
20 21 2 0 0 0 0
21 23 1 0 0 0 0
21 44 1 0 0 0 0
22 23 2 0 0 0 0
22 45 1 0 0 0 0
23 46 1 0 0 0 0
24 47 1 0 0 0 0
24 48 1 0 0 0 0
24 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2Z)-3-methoxy-2-[(5-methyl-4-pentyl-1H-pyrrol-2-yl)methylidene]-5-(1H-pyrrol-2-yl)pyrrole
4.2 InChl
InChI=1S/C20H25N3O/c1-4-5-6-8-15-11-16(22-14(15)2)12-19-20(24-3)13-18(23-19)17-9-7-10-21-17/h7,9-13,21-22H,4-6,8H2,1-3H3/b19-12-
4.3 InChlKey
SHUNBVWMKSXXOM-UNOMPAQXSA-N
4.4 Canonical SMILES
CCCCCC1=C(NC(=C1)C=C2C(=CC(=N2)C3=CC=CN3)OC)C
4.5 lsomeric SMILES
CCCCCC1=C(NC(=C1)/C=C\2/C(=CC(=N2)C3=CC=CN3)OC)C
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
