3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 44 0 1 0 0 0 0 0999 V2000
-6.9555 -0.2501 0.2332 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8406 0.3449 0.4845 N 0 3 0 0 0 0 0 0 0 0 0 0
3.9513 -1.7927 0.2411 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2566 -0.9730 0.3399 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9312 -0.6959 0.2792 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9678 0.4108 -0.2660 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5037 0.5458 0.0045 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7289 1.6893 -0.0398 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5750 -0.7789 0.5204 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8697 -2.6062 -1.0447 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3701 1.5517 0.2157 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5912 0.2537 0.7574 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3093 3.0238 -0.3459 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3719 0.0109 -0.5334 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8645 -0.0588 -0.3281 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4582 -1.2826 -0.0604 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6174 1.1024 -0.4115 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8387 -1.3468 0.1287 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9979 1.0381 -0.2224 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6087 -0.1865 0.0476 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8555 -2.4504 1.1122 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1137 -1.4625 -0.1343 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5113 -0.8434 1.4016 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1559 0.4172 -1.3445 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5639 1.1857 0.2238 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0659 -1.7101 0.7340 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9086 -3.1269 -1.1166 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9702 -1.9759 -1.9356 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6640 -3.3595 -1.0735 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6861 2.3926 0.2040 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7551 -0.5539 1.4816 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9091 1.1811 1.2498 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8510 2.9980 -1.2971 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5341 3.7927 -0.4329 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9960 3.3312 0.4493 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0264 -0.9166 -1.0090 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1437 0.8005 -1.2616 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8666 -2.1911 0.0065 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1505 2.0610 -0.6193 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3023 -2.3070 0.3391 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5923 1.9455 -0.2860 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2061 -1.1732 0.4097 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
1 42 1 0 0 0 0
2 9 2 0 0 0 0
2 11 1 0 0 0 0
2 12 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 10 1 0 0 0 0
3 21 1 0 0 0 0
4 6 1 0 0 0 0
4 22 1 0 0 0 0
4 23 1 0 0 0 0
5 7 2 0 0 0 0
5 9 1 0 0 0 0
6 7 1 0 0 0 0
6 24 1 0 0 0 0
6 25 1 0 0 0 0
7 8 1 0 0 0 0
8 11 2 0 0 0 0
8 13 1 0 0 0 0
9 26 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 30 1 0 0 0 0
12 14 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 15 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
16 18 1 0 0 0 0
16 38 1 0 0 0 0
17 19 2 0 0 0 0
17 39 1 0 0 0 0
18 20 2 0 0 0 0
18 40 1 0 0 0 0
19 20 1 0 0 0 0
19 41 1 0 0 0 0
M CHG 1 2 1
4. 国际命名与标识
4.1 IUPAC Name
4-[2-[(7S)-4,7-dimethyl-6,7-dihydro-5H-cyclopenta[c]pyridin-2-ium-2-yl]ethyl]phenol
4.2 InChl
InChI=1S/C18H21NO/c1-13-3-8-17-14(2)11-19(12-18(13)17)10-9-15-4-6-16(20)7-5-15/h4-7,11-13H,3,8-10H2,1-2H3/p+1/t13-/m0/s1
4.3 InChlKey
CKHCFVWFFIHGMT-ZDUSSCGKSA-O
4.4 Canonical SMILES
C[C@H]1CCC2=C1C=[N+](C=C2C)CCC3=CC=C(C=C3)O
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
