3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
61 66 0 1 0 0 0 0 0999 V2000
0.9052 -2.5784 3.0300 Br 0 0 0 0 0 0 0 0 0 0 0 0
-0.1262 3.1341 1.8084 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8906 0.8242 -2.8655 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5452 1.0517 -1.0275 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1072 2.9957 -0.1547 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5947 -1.1028 -1.1623 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1480 2.0605 -0.1084 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2062 -0.2584 -1.3086 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1848 1.5165 0.9009 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5841 -0.2819 -0.7469 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0658 0.5208 0.2575 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0074 2.7472 0.6464 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4926 1.4558 -1.8873 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4233 0.1705 0.4829 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0133 2.8416 -1.5955 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3786 -1.3690 -0.7394 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7308 -0.8515 -0.4223 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3619 3.4085 0.4525 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4262 0.6166 1.3665 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4994 2.4270 0.1770 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1609 -1.4428 0.6364 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1748 -2.3298 -1.5856 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9957 -1.4471 -0.4851 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6949 0.0282 1.3142 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2630 1.0114 0.7200 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9730 -0.9874 0.4019 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6100 -2.4775 1.1660 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9458 -3.3647 -1.0561 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1634 -3.4385 0.3197 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4094 0.0636 0.4729 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4458 -0.6970 -0.6958 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4333 -0.0528 1.4129 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5062 -1.5739 -0.9245 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4937 -0.9298 1.1841 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5302 -1.6903 0.0155 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6319 2.8110 -0.7483 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2741 -0.3553 -2.4003 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6980 1.0616 1.7707 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7756 2.3546 1.2910 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3059 3.5808 -1.9859 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9838 2.9894 -2.0741 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5221 -1.7955 -1.8949 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2404 3.5290 1.5344 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6137 4.3929 0.0418 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2247 1.4072 2.0838 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7089 2.3708 -0.8975 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4123 2.8329 0.6325 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5712 -0.7034 1.3119 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0149 -2.2858 -2.6595 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2138 -2.2383 -1.1945 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4715 0.3687 1.9940 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3556 0.5831 0.2786 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0642 1.0617 1.7986 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9656 -1.4301 0.3785 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3776 -4.1123 -1.7151 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7675 -4.2506 0.7161 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6538 -0.6142 -1.4355 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4168 0.5356 2.3264 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5343 -2.1662 -1.8344 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2911 -1.0202 1.9158 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3558 -2.3731 -0.1626 H 0 0 0 0 0 0 0 0 0 0 0 0
1 27 1 0 0 0 0
2 12 2 0 0 0 0
3 13 2 0 0 0 0
4 7 1 0 0 0 0
4 8 1 0 0 0 0
4 13 1 0 0 0 0
5 12 1 0 0 0 0
5 15 1 0 0 0 0
5 18 1 0 0 0 0
6 10 1 0 0 0 0
6 17 1 0 0 0 0
6 42 1 0 0 0 0
7 9 1 0 0 0 0
7 12 1 0 0 0 0
7 36 1 0 0 0 0
8 10 1 0 0 0 0
8 16 1 0 0 0 0
8 37 1 0 0 0 0
9 11 1 0 0 0 0
9 38 1 0 0 0 0
9 39 1 0 0 0 0
10 11 2 0 0 0 0
11 14 1 0 0 0 0
13 15 1 0 0 0 0
14 17 1 0 0 0 0
14 19 2 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
16 21 2 0 0 0 0
16 22 1 0 0 0 0
17 23 2 0 0 0 0
18 20 1 0 0 0 0
18 43 1 0 0 0 0
18 44 1 0 0 0 0
19 24 1 0 0 0 0
19 45 1 0 0 0 0
20 25 1 0 0 0 0
20 46 1 0 0 0 0
20 47 1 0 0 0 0
21 27 1 0 0 0 0
21 48 1 0 0 0 0
22 28 2 0 0 0 0
22 49 1 0 0 0 0
23 26 1 0 0 0 0
23 50 1 0 0 0 0
24 26 2 0 0 0 0
24 51 1 0 0 0 0
25 30 1 0 0 0 0
25 52 1 0 0 0 0
25 53 1 0 0 0 0
26 54 1 0 0 0 0
27 29 2 0 0 0 0
28 29 1 0 0 0 0
28 55 1 0 0 0 0
29 56 1 0 0 0 0
30 31 2 0 0 0 0
30 32 1 0 0 0 0
31 33 1 0 0 0 0
31 57 1 0 0 0 0
32 34 2 0 0 0 0
32 58 1 0 0 0 0
33 35 2 0 0 0 0
33 59 1 0 0 0 0
34 35 1 0 0 0 0
34 60 1 0 0 0 0
35 61 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(8S)-2-(3-bromophenyl)-6-(3-phenylpropyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
4.2 InChl
InChI=1S/C29H26BrN3O2/c30-21-12-6-11-20(16-21)28-27-23(22-13-4-5-14-24(22)31-27)17-25-29(35)32(18-26(34)33(25)28)15-7-10-19-8-2-1-3-9-19/h1-6,8-9,11-14,16,25,28,31H,7,10,15,17-18H2/t25-,28?/m0/s1
4.3 InChlKey
YKRUCPWLMYOZNR-ALLRNTDFSA-N
4.4 Canonical SMILES
C1[C@H]2C(=O)N(CC(=O)N2C(C3=C1C4=CC=CC=C4N3)C5=CC(=CC=C5)Br)CCCC6=CC=CC=C6
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
