3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
95101 0 1 0 0 0 0 0999 V2000
-0.5144 -2.1744 -0.9708 N 0 0 1 0 0 0 0 0 0 0 0 0
-4.1375 -0.4421 1.1959 N 0 0 1 0 0 0 0 0 0 0 0 0
3.7123 -0.9458 -1.2791 N 0 0 0 0 0 0 0 0 0 0 0 0
5.4386 2.1656 4.0900 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8941 -1.6026 0.9843 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6849 -2.9495 0.7529 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4195 -1.1047 -0.4509 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7466 -3.2586 -0.7776 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7754 -0.5445 1.7221 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0400 -2.9589 1.4718 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2859 -3.3946 -1.3014 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6673 -1.9033 1.9202 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6145 -0.9487 -1.3923 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3216 -2.0844 -1.5321 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8897 -1.6909 1.3364 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3805 -1.7019 -2.0224 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9992 0.3625 -2.0077 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3235 -0.7433 2.1163 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8680 0.7142 1.7454 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4442 -2.6910 -2.5191 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8721 1.1833 -2.6470 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5406 1.9776 0.9411 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5585 -1.2082 2.8387 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3186 -3.4444 -1.5043 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3509 2.5726 -3.0948 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0844 3.2610 1.5598 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6195 -2.8095 -0.1420 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8228 -1.1933 2.3858 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9883 4.4763 0.6196 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2787 -0.6928 1.0821 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2155 -1.4241 -0.1093 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7640 3.4173 -1.9586 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5730 4.8463 0.1551 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8436 0.5835 1.0277 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1264 4.0717 -1.0169 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3327 1.0985 -0.1784 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9429 1.4042 2.2837 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2484 0.2865 -1.3224 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8988 2.3825 -0.2590 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3604 1.3846 2.8602 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7381 0.7912 -2.5237 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3807 2.8649 -1.4724 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3001 2.0673 -2.6068 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1189 -3.7825 1.1953 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8884 -0.1559 -0.3399 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3134 -4.1728 -0.9808 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8240 -0.7743 2.7957 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2680 0.4240 1.6432 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8370 -3.1057 2.5422 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6284 -3.8296 1.1582 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7983 -4.2592 -0.8372 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3112 -3.5751 -2.3844 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1290 -2.7809 1.5452 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0421 -2.2135 2.9063 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2221 -2.1672 -2.1258 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5465 -1.7893 0.4639 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5494 -1.6556 2.2139 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2000 -1.3787 -2.8956 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9006 -0.8064 -1.6630 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7857 0.2055 -2.7571 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4503 0.9549 -1.2170 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5987 -0.2950 1.1597 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1445 0.0486 2.7118 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6481 0.8504 2.8114 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9514 0.5552 1.6640 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1115 -2.1319 -3.1890 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9654 -3.4386 -3.1651 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4844 0.6440 -3.5195 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0361 1.3075 -1.9497 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9740 1.8666 -0.0596 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4564 2.0803 0.8358 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3955 -1.6006 3.8412 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8383 -4.4121 -1.3056 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2676 -3.6915 -1.9988 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1828 2.4681 -3.8008 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5362 3.0701 -3.6338 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5451 3.4747 2.4906 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1380 3.1200 1.8303 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3117 -3.4756 0.3898 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6932 -2.8148 0.4308 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6131 -1.5684 3.0323 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3975 5.3349 1.1676 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6445 4.3208 -0.2462 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8611 4.7333 0.9804 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5678 5.9079 -0.1215 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6160 2.4335 2.0852 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2365 1.0827 3.0565 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9800 3.0511 0.5916 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0998 1.7705 2.1521 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6535 0.3530 3.0880 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6854 0.1851 -3.4264 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8151 3.8580 -1.5325 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6730 2.4345 -3.5584 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2027 3.1374 3.8931 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3997 2.1675 4.4289 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 11 1 0 0 0 0
1 16 1 0 0 0 0
2 9 1 0 0 0 0
2 15 1 0 0 0 0
2 19 1 0 0 0 0
3 31 2 0 0 0 0
3 38 1 0 0 0 0
4 40 1 0 0 0 0
4 94 1 0 0 0 0
4 95 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 9 1 0 0 0 0
5 12 1 0 0 0 0
6 8 1 0 0 0 0
6 10 1 0 0 0 0
6 44 1 0 0 0 0
7 13 1 0 0 0 0
7 45 1 0 0 0 0
8 11 1 0 0 0 0
8 14 1 0 0 0 0
8 46 1 0 0 0 0
9 47 1 0 0 0 0
9 48 1 0 0 0 0
10 15 1 0 0 0 0
10 49 1 0 0 0 0
10 50 1 0 0 0 0
11 51 1 0 0 0 0
11 52 1 0 0 0 0
12 18 1 0 0 0 0
12 53 1 0 0 0 0
12 54 1 0 0 0 0
13 14 2 0 0 0 0
13 17 1 0 0 0 0
14 55 1 0 0 0 0
15 56 1 0 0 0 0
15 57 1 0 0 0 0
16 20 1 0 0 0 0
16 58 1 0 0 0 0
16 59 1 0 0 0 0
17 21 1 0 0 0 0
17 60 1 0 0 0 0
17 61 1 0 0 0 0
18 23 1 0 0 0 0
18 62 1 0 0 0 0
18 63 1 0 0 0 0
19 22 1 0 0 0 0
19 64 1 0 0 0 0
19 65 1 0 0 0 0
20 24 1 0 0 0 0
20 66 1 0 0 0 0
20 67 1 0 0 0 0
21 25 1 0 0 0 0
21 68 1 0 0 0 0
21 69 1 0 0 0 0
22 26 1 0 0 0 0
22 70 1 0 0 0 0
22 71 1 0 0 0 0
23 28 2 3 0 0 0
23 72 1 0 0 0 0
24 27 1 0 0 0 0
24 73 1 0 0 0 0
24 74 1 0 0 0 0
25 32 1 0 0 0 0
25 75 1 0 0 0 0
25 76 1 0 0 0 0
26 29 1 0 0 0 0
26 77 1 0 0 0 0
26 78 1 0 0 0 0
27 31 1 0 0 0 0
27 79 1 0 0 0 0
27 80 1 0 0 0 0
28 30 1 0 0 0 0
28 81 1 0 0 0 0
29 33 1 0 0 0 0
29 82 1 0 0 0 0
29 83 1 0 0 0 0
30 31 1 0 0 0 0
30 34 2 0 0 0 0
32 35 3 0 0 0 0
33 35 1 0 0 0 0
33 84 1 0 0 0 0
33 85 1 0 0 0 0
34 36 1 0 0 0 0
34 37 1 0 0 0 0
36 38 1 0 0 0 0
36 39 2 0 0 0 0
37 40 1 0 0 0 0
37 86 1 0 0 0 0
37 87 1 0 0 0 0
38 41 2 0 0 0 0
39 42 1 0 0 0 0
39 88 1 0 0 0 0
40 89 1 0 0 0 0
40 90 1 0 0 0 0
41 43 1 0 0 0 0
41 91 1 0 0 0 0
42 43 2 0 0 0 0
42 92 1 0 0 0 0
43 93 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(5,20,26-triazaheptacyclo[18.18.1.11,5.02,18.016,39.025,34.027,32]tetraconta-16,25,27,29,31,33,35-heptaen-11-yn-33-yl)ethanamine
4.2 InChl
InChI=1S/C39H52N4/c40-23-20-32-33-16-8-9-18-36(33)41-37-19-11-14-25-43-28-31-27-30-15-7-5-3-1-2-4-6-13-24-42-26-21-35(31)39(29-42,38(30)43)22-12-10-17-34(32)37/h8-10,16-18,27,31,35,38H,2,4-7,11-15,19-26,28-29,40H2
4.3 InChlKey
HFZHNRHIWDIAIG-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CCC#CCCCC2=CC3CN4C2C5(C3CCN(C5)CC1)CCC=CC6=C(C7=CC=CC=C7N=C6CCCC4)CCN
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
