3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
60 66 0 1 0 0 0 0 0999 V2000
1.8284 -1.1766 0.4936 N 0 0 2 0 0 0 0 0 0 0 0 0
0.6041 -3.2629 0.4229 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6230 2.3514 1.1329 N 0 0 1 0 0 0 0 0 0 0 0 0
-2.9894 0.3843 1.0982 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4551 0.2117 1.1664 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7258 -1.2004 0.5372 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5978 -1.8380 0.0107 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7585 0.9724 1.6181 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5972 0.1317 2.2930 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1260 1.2081 0.1657 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1879 -2.2546 1.5786 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7597 -0.7979 1.9156 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8659 -1.0706 -0.4921 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2511 -0.0903 -0.4282 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7047 -3.5683 0.9961 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2988 1.0864 -0.5773 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6273 2.3893 0.1771 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9844 -0.2985 -0.1118 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9016 -1.7421 -1.7247 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6042 2.1390 -1.4569 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2939 3.4327 -0.6719 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6183 3.3741 1.3350 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6583 0.3499 -0.1123 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0986 -0.2181 -0.9607 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8113 3.2930 -1.5106 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0102 -1.6383 -2.5675 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1089 -0.8785 -2.1859 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8170 -0.1925 -0.5313 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1906 0.3012 -0.1750 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8090 -1.3976 -1.4350 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6392 -1.8561 -1.0810 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8352 0.9815 2.7118 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1413 -0.2298 3.2227 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9949 1.1281 2.5316 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2691 -2.2792 1.7514 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7169 -2.1125 2.5557 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6807 -1.7125 2.5170 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7042 -0.3544 2.2526 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2758 -0.5221 -1.4382 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6341 -4.3513 1.7574 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3786 -3.9292 0.2119 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3176 -3.3843 1.1406 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8619 0.8127 1.3879 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0898 -2.3831 -2.0513 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4851 2.0844 -2.0929 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8692 4.3527 -0.6917 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2091 3.1678 2.2336 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3024 3.4245 0.4816 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1518 4.3554 1.4708 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7391 1.2076 0.5572 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9651 0.3733 -0.6732 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0810 4.0993 -2.1873 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0189 -2.1658 -3.5170 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9739 -0.8040 -2.8379 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7485 -0.4723 0.3622 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7454 0.5708 -1.0793 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1453 1.1875 0.4664 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1093 -1.1071 -2.4471 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5269 -2.1407 -1.0690 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8490 -1.9140 -1.4988 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 12 1 0 0 0 0
1 14 1 0 0 0 0
2 7 1 0 0 0 0
2 15 1 0 0 0 0
2 42 1 0 0 0 0
3 8 1 0 0 0 0
3 17 1 0 0 0 0
3 22 1 0 0 0 0
4 8 1 0 0 0 0
4 18 1 0 0 0 0
4 43 1 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
6 7 1 0 0 0 0
6 11 1 0 0 0 0
6 13 1 0 0 0 0
7 31 1 0 0 0 0
8 32 1 0 0 0 0
9 12 1 0 0 0 0
9 33 1 0 0 0 0
9 34 1 0 0 0 0
10 16 2 0 0 0 0
10 17 1 0 0 0 0
11 15 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 18 1 0 0 0 0
13 19 2 0 0 0 0
14 16 1 0 0 0 0
14 23 1 0 0 0 0
14 39 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
16 20 1 0 0 0 0
17 21 2 0 0 0 0
18 24 2 0 0 0 0
19 26 1 0 0 0 0
19 44 1 0 0 0 0
20 25 2 0 0 0 0
20 45 1 0 0 0 0
21 25 1 0 0 0 0
21 46 1 0 0 0 0
22 47 1 0 0 0 0
22 48 1 0 0 0 0
22 49 1 0 0 0 0
23 28 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 52 1 0 0 0 0
26 27 2 0 0 0 0
26 53 1 0 0 0 0
27 54 1 0 0 0 0
28 29 1 0 0 0 0
28 30 1 0 0 0 0
29 55 1 0 0 0 0
29 56 1 0 0 0 0
29 57 1 0 0 0 0
30 58 1 0 0 0 0
30 59 1 0 0 0 0
30 60 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,6R,14R,22R,25R)-15-methyl-25-(2-methylprop-1-enyl)-1,3,13,15-tetrazaheptacyclo[18.4.1.02,6.06,22.07,12.014,22.016,21]pentacosa-7,9,11,16,18,20-hexaene
4.2 InChl
InChI=1S/C26H30N4/c1-16(2)15-21-17-7-6-10-20-22(17)26-12-14-30(21)23-25(26,11-13-27-23)18-8-4-5-9-19(18)28-24(26)29(20)3/h4-10,15,21,23-24,27-28H,11-14H2,1-3H3/t21-,23-,24-,25+,26+/m1/s1
4.3 InChlKey
GEEJHYAUAXKQLB-YQVWZVKMSA-N
4.4 Canonical SMILES
CC(=C[C@@H]1C2=C3C(=CC=C2)N([C@@H]4[C@]35CCN1[C@@H]6[C@]5(CCN6)C7=CC=CC=C7N4)C)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
