3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
64 66 0 0 0 0 0 0 0999 V2000
0.2414 0.9419 -0.8283 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8437 -2.2163 -1.7333 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1782 -0.9405 -0.0334 N 0 0 0 0 0 0 0 0 0 0 0 0
5.9778 -0.2444 0.3088 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6571 -1.9720 -0.4748 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0962 -1.8800 -0.0334 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5130 -1.8312 0.3490 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7592 -0.5364 -0.3572 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0137 0.6597 0.2431 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2139 -2.2093 -1.7572 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4055 -1.9865 -0.4551 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5096 -1.5683 1.8038 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7266 1.9749 -0.0788 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0023 3.1679 0.5472 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2043 -2.8286 2.6345 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9550 -2.4299 -3.0142 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9803 -1.9571 -0.2300 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7327 4.4781 0.2539 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1653 -2.5436 4.1275 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8249 -0.8673 -0.2692 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9976 5.6701 0.8456 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5050 0.5049 -0.5481 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6219 0.2845 -0.1629 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5882 1.2812 -0.4977 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9835 0.6472 0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5556 1.8952 -0.1105 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1760 0.4154 0.3941 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9427 1.7486 0.1381 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2202 2.3415 -1.0628 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6675 -2.6803 -0.5208 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1768 -2.0770 1.0416 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7900 -0.5547 0.0169 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8201 -0.4115 -1.4455 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9913 0.7130 -0.1467 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9477 0.5407 1.3307 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7564 -0.8014 2.0284 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4631 -1.1449 2.1349 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7568 1.9346 0.2956 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7824 2.1069 -1.1662 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2501 -2.3663 -2.5384 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9269 3.0259 1.6322 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9787 3.2208 0.1570 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9650 -3.5934 2.4347 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2411 -3.2563 2.3316 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3528 -1.4829 -3.3926 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3160 -2.8624 -3.7912 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7937 -3.1156 -2.8575 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4373 -2.9176 0.0050 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8273 4.6173 -0.8294 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7477 4.4392 0.6661 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3883 -1.8101 4.3651 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1262 -2.1519 4.4758 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9495 -3.4609 4.6840 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9895 5.7563 0.4276 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9122 5.5778 1.9330 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5374 6.5962 0.6245 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7343 2.3345 -0.6471 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8499 -1.2372 0.4502 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0490 2.8211 -0.3448 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0847 -0.1209 0.6287 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6907 2.5288 0.1311 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8092 2.6214 -1.9440 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5115 2.9127 -0.1735 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8176 2.6148 -1.2827 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
1 29 1 0 0 0 0
2 10 1 0 0 0 0
2 11 1 0 0 0 0
2 40 1 0 0 0 0
3 20 1 0 0 0 0
3 23 2 0 0 0 0
4 25 1 0 0 0 0
4 27 1 0 0 0 0
4 58 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 10 2 0 0 0 0
6 8 1 0 0 0 0
6 30 1 0 0 0 0
6 31 1 0 0 0 0
7 11 2 0 0 0 0
7 12 1 0 0 0 0
8 9 1 0 0 0 0
8 32 1 0 0 0 0
8 33 1 0 0 0 0
9 13 1 0 0 0 0
9 34 1 0 0 0 0
9 35 1 0 0 0 0
10 16 1 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 14 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
14 18 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
15 19 1 0 0 0 0
15 43 1 0 0 0 0
15 44 1 0 0 0 0
16 45 1 0 0 0 0
16 46 1 0 0 0 0
16 47 1 0 0 0 0
17 20 2 3 0 0 0
17 48 1 0 0 0 0
18 21 1 0 0 0 0
18 49 1 0 0 0 0
18 50 1 0 0 0 0
19 51 1 0 0 0 0
19 52 1 0 0 0 0
19 53 1 0 0 0 0
20 22 1 0 0 0 0
21 54 1 0 0 0 0
21 55 1 0 0 0 0
21 56 1 0 0 0 0
22 24 2 0 0 0 0
23 24 1 0 0 0 0
23 25 1 0 0 0 0
24 57 1 0 0 0 0
25 26 2 0 0 0 0
26 28 1 0 0 0 0
26 59 1 0 0 0 0
27 28 2 0 0 0 0
27 60 1 0 0 0 0
28 61 1 0 0 0 0
29 62 1 0 0 0 0
29 63 1 0 0 0 0
29 64 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-heptyl-2-[[3-methoxy-5-(1H-pyrrol-2-yl)pyrrol-2-ylidene]methyl]-5-methyl-3-propyl-1H-pyrrole
4.2 InChl
InChI=1S/C25H35N3O/c1-5-7-8-9-10-13-19-18(3)27-22(20(19)12-6-2)16-24-25(29-4)17-23(28-24)21-14-11-15-26-21/h11,14-17,26-27H,5-10,12-13H2,1-4H3
4.3 InChlKey
HJLPJTJOEAIKSK-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCCCCC1=C(NC(=C1CCC)C=C2C(=CC(=N2)C3=CC=CN3)OC)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
