3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 58 0 1 0 0 0 0 0999 V2000
1.5809 1.2893 -0.3719 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7594 -1.0044 -0.5048 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7506 -1.6701 0.7456 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9043 1.5915 1.1444 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6036 0.3774 -0.9111 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9499 -0.1587 -0.7053 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8891 -0.8797 -0.0499 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5479 1.6360 1.0524 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0891 0.9794 0.3365 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6859 -1.7451 0.7560 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0678 -0.0377 -2.3024 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9326 1.1210 -1.1674 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3935 -2.5821 0.7880 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2616 2.4566 1.2993 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7601 -1.9054 -0.0192 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2359 -1.0100 -0.6806 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8151 0.4301 -2.1250 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9038 1.9365 0.4096 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7483 2.4582 1.5236 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3103 -3.3868 2.0828 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8933 -3.1139 -0.9173 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9883 3.2179 -0.3834 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1344 -0.6065 0.9830 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7861 -1.3852 -0.4302 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4793 0.7333 1.6678 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5421 2.1380 -0.9364 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2431 0.5642 1.3408 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9893 1.5705 0.1241 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9169 -0.4381 -0.6069 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5379 -2.4260 0.8524 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6970 -1.0630 1.6126 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7374 -0.7594 -2.7846 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9827 0.8266 -2.9730 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0733 -0.4944 -2.2406 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5958 0.5237 -1.8053 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4864 1.3218 -0.2481 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7687 2.0759 -1.6805 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4233 -3.2805 -0.0552 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2561 2.8247 2.3326 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2563 3.3446 0.6584 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1606 -1.8682 -1.3588 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1027 -0.4181 -0.9977 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4577 -1.3903 0.3223 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8160 -0.3607 -2.8853 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8849 0.9960 -2.2492 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6480 1.1050 -2.3533 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9542 3.2965 0.8493 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6460 1.8406 1.6043 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5704 2.8732 2.5221 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3026 -2.7304 2.9602 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6078 -3.9834 2.1099 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1612 -4.0696 2.1742 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1462 -3.0634 -1.7139 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7549 -4.0289 -0.3354 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8837 -3.1518 -1.3776 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9144 4.0745 0.2920 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9398 3.2836 -0.9170 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1797 3.2518 -1.1184 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 8 1 0 0 0 0
1 26 1 0 0 0 0
2 6 1 0 0 0 0
2 10 1 0 0 0 0
2 29 1 0 0 0 0
3 13 1 0 0 0 0
3 15 2 0 0 0 0
4 14 1 0 0 0 0
4 18 2 0 0 0 0
5 7 1 0 0 0 0
5 11 1 0 0 0 0
5 12 1 0 0 0 0
6 9 1 0 0 0 0
6 16 1 0 0 0 0
6 17 1 0 0 0 0
7 15 1 0 0 0 0
7 23 1 0 0 0 0
7 24 1 0 0 0 0
8 14 1 0 0 0 0
8 19 1 0 0 0 0
8 25 1 0 0 0 0
9 18 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 13 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 20 1 0 0 0 0
13 38 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
15 21 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
17 44 1 0 0 0 0
17 45 1 0 0 0 0
17 46 1 0 0 0 0
18 22 1 0 0 0 0
19 47 1 0 0 0 0
19 48 1 0 0 0 0
19 49 1 0 0 0 0
20 50 1 0 0 0 0
20 51 1 0 0 0 0
20 52 1 0 0 0 0
21 53 1 0 0 0 0
21 54 1 0 0 0 0
21 55 1 0 0 0 0
22 56 1 0 0 0 0
22 57 1 0 0 0 0
22 58 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,10S)-2,5,5,7,10,12,12,14-octamethyl-1,4,8,11-tetrazacyclotetradeca-7,14-diene
4.2 InChl
InChI=1S/C18H36N4/c1-13-9-17(5,6)20-12-15(3)21-14(2)10-18(7,8)22-16(4)11-19-13/h15-16,20,22H,9-12H2,1-8H3/t15-,16-/m0/s1
4.3 InChlKey
VPWMRWNDCNUCTC-HOTGVXAUSA-N
4.4 Canonical SMILES
C[C@H]1CNC(CC(=NC[C@@H](NC(CC(=N1)C)(C)C)C)C)(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
