3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 62 0 1 0 0 0 0 0999 V2000
2.0738 0.4653 0.7409 N 0 0 1 0 0 0 0 0 0 0 0 0
-2.1887 1.2273 1.0347 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6300 -2.6490 0.1572 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2707 -0.2229 0.1332 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8289 1.2247 0.4661 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2314 0.7611 -1.6028 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1721 -0.3125 -1.3445 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7751 2.1598 -0.7657 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4645 0.5380 -0.6803 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9926 -0.4972 1.0068 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6241 2.1712 -1.4039 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2854 -1.3557 0.3896 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2193 3.5814 -0.3970 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3063 -0.6787 -1.1223 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5118 -1.1960 -0.5194 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2323 0.2694 1.6195 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5933 3.5472 0.2628 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6175 2.5698 1.4330 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5237 -0.8656 -0.2208 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1058 -0.9280 1.2433 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4902 -2.3527 -0.3357 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5412 -3.7675 0.4010 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7746 -3.6895 -0.4957 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1820 1.6646 1.2380 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5676 0.6859 -2.6453 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6420 -0.1482 -2.0560 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5844 -1.2959 -1.5951 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4888 1.7930 -1.5178 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1108 1.4200 -0.7969 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4129 -1.4894 0.8424 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7058 -0.4403 2.0652 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5461 2.6564 -2.3861 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3011 2.8058 -0.8186 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6025 -1.3345 1.4406 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2549 4.2136 -1.2918 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4958 4.0369 0.2908 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6452 -0.5379 -2.1557 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7148 -1.6006 -1.1097 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2084 0.6332 1.8630 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2320 -1.2222 -1.5774 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0781 -0.2763 -0.3884 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9086 0.1789 2.6636 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8460 1.1790 1.5841 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8619 4.5508 0.6111 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3475 3.2532 -0.4782 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9826 2.9396 2.2475 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6377 2.5098 1.8278 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1418 -2.7823 0.8050 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2191 -0.0301 -0.3680 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0589 -1.7806 -0.4977 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5706 -1.8653 1.4354 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9995 -0.9427 1.8778 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3057 -2.2772 -1.0638 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9424 -2.2943 0.6620 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8406 -3.7883 1.4561 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0120 -4.7056 0.2005 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4615 -4.5084 -0.2540 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4761 -3.8210 -1.5436 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 16 1 0 0 0 0
2 5 1 0 0 0 0
2 18 1 0 0 0 0
2 39 1 0 0 0 0
3 12 1 0 0 0 0
3 22 1 0 0 0 0
3 48 1 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
4 10 1 0 0 0 0
4 12 1 0 0 0 0
5 8 1 0 0 0 0
5 24 1 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 11 1 0 0 0 0
6 25 1 0 0 0 0
7 26 1 0 0 0 0
7 27 1 0 0 0 0
8 11 1 0 0 0 0
8 13 1 0 0 0 0
8 28 1 0 0 0 0
9 14 1 0 0 0 0
9 29 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
12 15 1 0 0 0 0
12 34 1 0 0 0 0
13 17 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 19 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 21 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
16 42 1 0 0 0 0
16 43 1 0 0 0 0
17 18 1 0 0 0 0
17 44 1 0 0 0 0
17 45 1 0 0 0 0
18 46 1 0 0 0 0
18 47 1 0 0 0 0
19 20 1 0 0 0 0
19 49 1 0 0 0 0
19 50 1 0 0 0 0
20 51 1 0 0 0 0
20 52 1 0 0 0 0
21 23 1 0 0 0 0
21 53 1 0 0 0 0
21 54 1 0 0 0 0
22 23 1 0 0 0 0
22 55 1 0 0 0 0
22 56 1 0 0 0 0
23 57 1 0 0 0 0
23 58 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,7S,10S)-1-[(2R)-piperidin-2-yl]-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecane
4.2 InChl
InChI=1S/C20H35N3/c1-3-9-21-18(8-1)20-13-16(12-15-6-5-10-22-19(15)20)17-7-2-4-11-23(17)14-20/h15-19,21-22H,1-14H2/t15-,16?,17-,18+,19+,20?/m0/s1
4.3 InChlKey
YUKCLPPRYNXRAF-HWRFPWLWSA-N
4.4 Canonical SMILES
C1CCN[C@H](C1)C23CC(C[C@H]4[C@H]2NCCC4)[C@@H]5CCCCN5C3
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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 小沙冬青 |
Small Piptanthus |
Piptanthus nanus |
7. 相关靶点
8. 相关疾病
