3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 62 0 1 0 0 0 0 0999 V2000
-2.0798 -0.1749 0.7559 N 0 0 1 0 0 0 0 0 0 0 0 0
1.3516 1.4122 0.8618 N 0 0 1 0 0 0 0 0 0 0 0 0
2.2404 -0.8757 1.0328 N 0 0 2 0 0 0 0 0 0 0 0 0
0.2596 -0.4123 -0.3887 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7165 1.0879 -0.4303 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5375 -1.3059 -0.1989 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4981 -0.6983 -1.6970 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7867 0.1405 -1.6983 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7303 -0.7627 0.7934 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7416 -0.2773 -0.5587 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3676 2.0469 -0.8829 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4808 -1.3807 -1.4199 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5523 0.5649 1.0504 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4821 1.6124 -1.4954 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3880 -1.6549 -0.7607 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7158 2.8331 0.9606 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0914 3.5072 -0.6624 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8965 -0.6971 1.8689 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4154 -1.7091 1.3121 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6952 -2.2603 -1.1279 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4987 3.7311 0.7268 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3990 -1.8121 0.1465 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4475 -1.9355 0.3113 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3532 -0.9791 1.5004 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4830 1.1967 -1.2121 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1866 -2.3341 -0.0273 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7255 -1.7659 -1.7937 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1101 -0.4284 -2.5699 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2833 0.0192 -2.6687 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8319 -1.8576 0.8123 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2765 -0.4853 1.7525 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5622 0.4563 -0.5686 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8317 -0.3881 -1.7199 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9516 -1.8038 -2.2809 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3148 0.8167 0.3024 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9748 0.8026 2.0348 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2364 2.3233 -1.8224 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8523 -1.7168 -1.7522 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6329 -2.4493 -0.7273 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5037 3.0892 0.2399 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1087 3.0412 1.9630 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6226 3.8501 -1.4213 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9992 4.1109 -0.7751 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8648 0.0303 2.6882 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4770 -1.6304 2.2681 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0664 -2.7174 1.5705 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9370 -1.3450 2.2058 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3925 -2.2281 -1.9724 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3720 -3.3030 -1.0194 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7935 4.7816 0.8327 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2619 3.5339 1.4936 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1917 -2.5263 0.3974 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8890 -0.8461 -0.0228 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3374 -2.9706 0.6572 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4504 -1.8634 -0.1260 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8644 -0.0377 1.2622 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8825 -1.4068 2.3598 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 10 1 0 0 0 0
1 18 1 0 0 0 0
2 5 1 0 0 0 0
2 13 1 0 0 0 0
2 16 1 0 0 0 0
3 6 1 0 0 0 0
3 13 1 0 0 0 0
3 19 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 7 1 0 0 0 0
4 9 1 0 0 0 0
5 11 1 0 0 0 0
5 25 1 0 0 0 0
6 12 1 0 0 0 0
6 26 1 0 0 0 0
7 8 1 0 0 0 0
7 27 1 0 0 0 0
7 28 1 0 0 0 0
8 10 1 0 0 0 0
8 14 1 0 0 0 0
8 29 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 15 1 0 0 0 0
10 32 1 0 0 0 0
11 14 2 0 0 0 0
11 17 1 0 0 0 0
12 20 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 37 1 0 0 0 0
15 23 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
16 21 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
17 21 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
18 24 1 0 0 0 0
18 44 1 0 0 0 0
18 45 1 0 0 0 0
19 22 1 0 0 0 0
19 46 1 0 0 0 0
19 47 1 0 0 0 0
20 22 1 0 0 0 0
20 48 1 0 0 0 0
20 49 1 0 0 0 0
21 50 1 0 0 0 0
21 51 1 0 0 0 0
22 52 1 0 0 0 0
22 53 1 0 0 0 0
23 24 1 0 0 0 0
23 54 1 0 0 0 0
23 55 1 0 0 0 0
24 56 1 0 0 0 0
24 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,2R,15R,16R,23R)-7,9,21-triazahexacyclo[11.9.1.11,15.02,7.09,23.016,21]tetracos-13-ene
4.2 InChl
InChI=1S/C21H33N3/c1-3-9-22-14-21-13-17(18(22)7-1)12-16-6-5-11-24(20(16)21)15-23-10-4-2-8-19(21)23/h12,17-20H,1-11,13-15H2/t17-,18+,19+,20+,21+/m0/s1
4.3 InChlKey
PKBPMASMWALHEP-SRHPJPHMSA-N
4.4 Canonical SMILES
C1CCN2C[C@@]34C[C@@H]([C@H]2C1)C=C5[C@H]3N(CCC5)CN6[C@@H]4CCCC6
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
