3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 49 0 0 0 0 0 0 0999 V2000
0.4180 -0.3594 2.2492 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1466 -2.1122 -0.8221 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3801 -0.2005 0.8101 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5837 -1.3043 0.3267 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2682 1.1673 0.5393 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8078 -0.4955 0.3043 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2955 1.7648 -0.7343 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4867 0.1415 -0.7548 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4444 1.1743 -1.8989 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9375 1.2379 -1.6338 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8921 -1.2397 1.0944 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8507 -2.3174 0.5909 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9707 1.8321 1.5736 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4975 -1.5557 0.9587 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9838 2.9792 -0.9379 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8222 -0.2341 -1.0490 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6456 3.0372 1.3627 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8033 -1.9271 0.6377 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6529 3.6122 0.1032 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4743 -1.2536 -0.3639 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7375 -0.7903 -1.0383 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0445 -3.1567 -1.3179 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7402 -1.2352 -0.7531 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1461 -2.2963 0.5046 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7161 -1.4505 2.1570 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3832 -0.2665 1.0659 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1020 0.1599 -2.1220 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2296 1.7591 -2.8028 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2290 2.2074 -1.2086 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4260 1.1686 -2.6157 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3890 -3.3021 0.7381 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7656 -2.2991 1.1977 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0206 1.4188 2.5785 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0102 -2.1182 1.7544 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1784 0.1422 2.5917 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9937 3.4462 -1.9204 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3663 0.2740 -1.8441 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1700 3.5159 2.1844 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2877 -2.7363 1.1754 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1762 4.5472 -0.0705 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4935 -1.5226 -0.6219 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5887 -0.5979 -0.3750 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0972 -0.7003 -2.0708 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0055 0.0148 -0.9294 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0138 -3.1460 -0.8062 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5940 -4.1466 -1.1837 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2194 -3.0368 -2.3929 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
1 35 1 0 0 0 0
2 12 1 0 0 0 0
2 21 1 0 0 0 0
2 22 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 6 1 0 0 0 0
4 11 1 0 0 0 0
4 23 1 0 0 0 0
4 24 1 0 0 0 0
5 7 1 0 0 0 0
5 13 2 0 0 0 0
6 8 1 0 0 0 0
6 14 2 0 0 0 0
7 9 1 0 0 0 0
7 15 2 0 0 0 0
8 10 1 0 0 0 0
8 16 2 0 0 0 0
9 10 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 12 1 0 0 0 0
11 25 1 0 0 0 0
11 26 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 17 1 0 0 0 0
13 33 1 0 0 0 0
14 18 1 0 0 0 0
14 34 1 0 0 0 0
15 19 1 0 0 0 0
15 36 1 0 0 0 0
16 20 1 0 0 0 0
16 37 1 0 0 0 0
17 19 2 0 0 0 0
17 38 1 0 0 0 0
18 20 2 0 0 0 0
18 39 1 0 0 0 0
19 40 1 0 0 0 0
20 41 1 0 0 0 0
21 42 1 0 0 0 0
21 43 1 0 0 0 0
21 44 1 0 0 0 0
22 45 1 0 0 0 0
22 46 1 0 0 0 0
22 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[3-(dimethylamino)propyl]tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-2-ol
4.2 InChl
InChI=1S/C20H25NO/c1-21(2)15-7-14-20(22)18-10-5-3-8-16(18)12-13-17-9-4-6-11-19(17)20/h3-6,8-11,22H,7,12-15H2,1-2H3
4.3 InChlKey
ONSQUXZPOPTSQF-UHFFFAOYSA-N
4.4 Canonical SMILES
CN(C)CCCC1(C2=CC=CC=C2CCC3=CC=CC=C31)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
