3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 47 0 1 0 0 0 0 0999 V2000
4.9639 -3.8501 -0.2551 Br 0 0 0 0 0 0 0 0 0 0 0 0
-3.4255 3.4680 1.2615 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5809 1.3503 -1.5856 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6372 1.8966 -1.3793 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2332 2.8058 1.1550 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1387 1.4381 -0.6700 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0319 -2.3298 -0.1046 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3236 -4.2478 0.9872 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.4188 -4.2813 0.0903 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8100 2.0012 -0.5343 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2874 0.6278 -0.0795 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6291 -0.2655 -1.2729 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5214 2.8806 0.6662 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1807 2.2060 0.5098 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3548 1.7503 -0.8984 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0971 -1.6519 -0.8451 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2300 1.5371 0.4588 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0206 2.0889 1.0901 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6618 0.1813 0.4326 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8615 0.1468 -0.2814 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1585 2.2853 -0.2275 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1455 -1.0235 0.9497 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5735 -1.0369 -0.5050 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8470 -2.2153 0.7338 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0422 -2.2195 0.0173 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2734 -3.5424 0.2863 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5803 2.4978 -1.1358 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5174 0.1492 0.5385 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1719 0.7376 0.5609 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4160 0.2072 -1.8727 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7543 -0.3851 -1.9228 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7888 1.6881 -2.3616 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0453 3.2460 2.0519 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3576 -2.2208 -1.7459 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9950 -1.5547 -0.2228 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1586 2.4472 2.1084 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2133 3.3437 -0.4430 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9489 1.7191 -1.2049 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2145 -1.0376 1.5095 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5034 -1.0259 -1.0649 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4386 -3.1392 1.1373 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4238 -3.8358 1.2095 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4926 -5.1969 1.3018 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2220 -3.9130 -0.4064 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4961 -5.2290 0.4439 H 0 0 0 0 0 0 0 0 0 0 0 0
1 25 1 0 0 0 0
2 13 2 0 0 0 0
3 15 2 0 0 0 0
4 10 1 0 0 0 0
4 15 1 0 0 0 0
4 32 1 0 0 0 0
5 13 1 0 0 0 0
5 14 1 0 0 0 0
5 33 1 0 0 0 0
6 20 1 0 0 0 0
6 21 1 0 0 0 0
6 38 1 0 0 0 0
7 16 1 0 0 0 0
7 26 2 0 0 0 0
8 26 1 0 0 0 0
8 42 1 0 0 0 0
8 43 1 0 0 0 0
9 26 1 0 0 0 0
9 44 1 0 0 0 0
9 45 1 0 0 0 0
10 11 1 0 0 0 0
10 13 1 0 0 0 0
10 27 1 0 0 0 0
11 12 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 16 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
14 15 1 0 0 0 0
14 18 2 0 0 0 0
16 34 1 0 0 0 0
16 35 1 0 0 0 0
17 18 1 0 0 0 0
17 19 1 0 0 0 0
17 21 2 0 0 0 0
18 36 1 0 0 0 0
19 20 2 0 0 0 0
19 22 1 0 0 0 0
20 23 1 0 0 0 0
21 37 1 0 0 0 0
22 24 2 0 0 0 0
22 39 1 0 0 0 0
23 25 2 0 0 0 0
23 40 1 0 0 0 0
24 25 1 0 0 0 0
24 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[3-[(2S,5E)-5-[(6-bromo-1H-indol-3-yl)methylidene]-3,6-dioxopiperazin-2-yl]propyl]guanidine
4.2 InChl
InChI=1S/C17H19BrN6O2/c18-10-3-4-11-9(8-22-13(11)7-10)6-14-16(26)23-12(15(25)24-14)2-1-5-21-17(19)20/h3-4,6-8,12,22H,1-2,5H2,(H,23,26)(H,24,25)(H4,19,20,21)/b14-6+/t12-/m0/s1
4.3 InChlKey
YYFNNPXWRXQUPR-VWBIBIBXSA-N
4.4 Canonical SMILES
C1=CC2=C(C=C1Br)NC=C2/C=C/3\C(=O)N[C@H](C(=O)N3)CCCN=C(N)N
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
