3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 61 0 0 0 0 0 0 0999 V2000
-1.2950 -0.9692 0.7416 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.7790 0.9619 -1.1387 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.2821 -0.6432 0.3773 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.9918 0.4154 -1.3039 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.3320 -0.5405 -0.4283 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2940 -1.9315 0.2505 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8274 0.4160 0.5649 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0402 -1.7774 0.9894 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4855 0.6636 1.3166 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5197 -0.3533 0.9170 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5731 -1.1684 0.0584 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7489 -0.0180 0.5021 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6369 -0.2403 0.6425 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9857 -0.4386 -0.0526 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6913 -1.0980 0.1320 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0803 1.4174 0.3555 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2962 -1.1323 -1.1390 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5511 1.9347 -0.8665 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0636 0.4652 0.5541 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0141 -2.0892 1.0780 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9542 2.2737 1.4656 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0069 -0.1644 -2.2113 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6913 1.1348 -2.0957 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1795 -2.1836 -1.4431 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8450 3.3071 -0.9553 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9040 -3.1150 0.7630 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2648 3.6288 1.3621 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4034 0.2620 -0.0882 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4840 -3.1643 -0.4987 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7069 4.1462 0.1508 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1362 -1.8103 -0.8301 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6565 -2.9541 0.4134 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5273 1.1409 0.9880 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7011 0.6552 -0.4998 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6944 -2.5252 0.5407 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9108 -2.0540 2.0438 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3127 0.5840 2.3979 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7168 1.7060 1.1067 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4760 -0.9978 -1.0218 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9046 -2.2054 0.1953 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3860 0.8152 0.5074 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7440 -0.4223 1.7191 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8851 -0.2282 -1.1249 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2946 -1.4880 0.0354 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7679 1.5172 0.4562 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1553 0.2624 1.6284 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5978 -2.0615 2.0831 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6499 1.8927 2.4387 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0908 -0.5628 -3.2218 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5435 1.6899 -3.0214 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6477 -2.2471 -2.4237 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1927 3.7393 -1.8919 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1460 -3.8712 1.5039 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1682 4.2764 2.2284 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1748 -3.9637 -0.7495 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9472 5.2018 0.0647 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6155 0.7076 -2.0487 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 7 1 0 0 0 0
1 11 1 0 0 0 0
2 4 1 0 0 0 0
2 28 2 0 0 0 0
3 5 2 0 0 0 0
3 28 1 0 0 0 0
4 5 1 0 0 0 0
4 57 1 0 0 0 0
6 8 1 0 0 0 0
6 31 1 0 0 0 0
6 32 1 0 0 0 0
7 9 1 0 0 0 0
7 33 1 0 0 0 0
7 34 1 0 0 0 0
8 10 1 0 0 0 0
8 35 1 0 0 0 0
8 36 1 0 0 0 0
9 10 1 0 0 0 0
9 37 1 0 0 0 0
9 38 1 0 0 0 0
10 12 2 0 0 0 0
11 13 1 0 0 0 0
11 39 1 0 0 0 0
11 40 1 0 0 0 0
12 15 1 0 0 0 0
12 16 1 0 0 0 0
13 14 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
14 19 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
15 17 1 0 0 0 0
15 20 2 0 0 0 0
16 18 1 0 0 0 0
16 21 2 0 0 0 0
17 22 1 0 0 0 0
17 24 2 0 0 0 0
18 23 1 0 0 0 0
18 25 2 0 0 0 0
19 28 1 0 0 0 0
19 45 1 0 0 0 0
19 46 1 0 0 0 0
20 26 1 0 0 0 0
20 47 1 0 0 0 0
21 27 1 0 0 0 0
21 48 1 0 0 0 0
22 23 2 0 0 0 0
22 49 1 0 0 0 0
23 50 1 0 0 0 0
24 29 1 0 0 0 0
24 51 1 0 0 0 0
25 30 1 0 0 0 0
25 52 1 0 0 0 0
26 29 2 0 0 0 0
26 53 1 0 0 0 0
27 30 2 0 0 0 0
27 54 1 0 0 0 0
29 55 1 0 0 0 0
30 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[4-(2H-tetrazol-5-yl)butyl]-4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidine
4.2 InChl
InChI=1S/C25H27N5/c1-3-9-22-19(7-1)12-13-20-8-2-4-10-23(20)25(22)21-14-17-30(18-15-21)16-6-5-11-24-26-28-29-27-24/h1-4,7-10,12-13H,5-6,11,14-18H2,(H,26,27,28,29)
4.3 InChlKey
LQNGMDUIRLSESZ-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CN(CCC1=C2C3=CC=CC=C3C=CC4=CC=CC=C42)CCCCC5=NNN=N5
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
