3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 45 0 0 0 0 0 0 0999 V2000
-4.3314 0.1102 0.9605 O 0 5 0 0 0 0 0 0 0 0 0 0
-4.2845 -1.1250 0.3530 N 0 3 0 0 0 0 0 0 0 0 0 0
-2.8947 -1.6439 0.3658 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9509 -0.7217 -0.3918 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5292 -0.3514 -0.3536 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5293 -1.1827 -0.3168 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8887 -0.9313 -0.2708 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2832 1.1079 -0.3929 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2006 -2.0624 1.0991 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7775 -0.9817 -1.0651 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7959 -0.5204 0.7247 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8385 1.9660 0.5757 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4662 0.4469 1.7858 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6370 1.5002 1.7228 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2934 -1.8854 -1.2231 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4912 1.6515 -1.4352 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0733 -1.1075 0.7641 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5691 3.3441 0.4970 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5693 -2.4452 -1.1768 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7344 3.0223 -1.5048 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4580 -2.0589 -0.1811 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2073 3.8683 -0.5367 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6052 -1.7223 1.4212 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9196 -2.6487 -0.0727 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0828 0.2869 0.0071 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2237 -0.7161 -1.4524 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3742 -2.2592 -0.2715 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2009 -1.6209 1.0993 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1887 -3.0267 0.5851 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8210 -2.1489 2.1208 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2681 -0.1375 -1.5348 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5954 -1.9228 -1.5898 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8489 -0.7649 -1.0170 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9916 0.2895 2.7270 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5538 2.1157 2.6177 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6175 -2.2001 -2.0157 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8861 1.0233 -2.2304 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7894 -0.8242 1.5335 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9690 4.0297 1.2419 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8668 -3.1820 -1.9169 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3292 3.4283 -2.3177 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4513 -2.4959 -0.1382 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3970 4.9365 -0.5852 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
2 9 1 0 0 0 0
2 10 1 0 0 0 0
3 4 1 0 0 0 0
3 23 1 0 0 0 0
3 24 1 0 0 0 0
4 6 1 0 0 0 0
4 25 1 0 0 0 0
4 26 1 0 0 0 0
5 6 2 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
6 27 1 0 0 0 0
7 11 1 0 0 0 0
7 15 2 0 0 0 0
8 12 1 0 0 0 0
8 16 2 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 13 1 0 0 0 0
11 17 2 0 0 0 0
12 14 1 0 0 0 0
12 18 2 0 0 0 0
13 14 2 0 0 0 0
13 34 1 0 0 0 0
14 35 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 21 1 0 0 0 0
17 38 1 0 0 0 0
18 22 1 0 0 0 0
18 39 1 0 0 0 0
19 21 2 0 0 0 0
19 40 1 0 0 0 0
20 22 2 0 0 0 0
20 41 1 0 0 0 0
21 42 1 0 0 0 0
22 43 1 0 0 0 0
M CHG 2 1 -1 2 1
4. 国际命名与标识
4.1 IUPAC Name
N,N-dimethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)propan-1-amine oxide
4.2 InChl
InChI=1S/C20H21NO/c1-21(2,22)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20/h3-6,8-14H,7,15H2,1-2H3
4.3 InChlKey
CWVULMRJHWMZLY-UHFFFAOYSA-N
4.4 Canonical SMILES
C[N+](C)(CCC=C1C2=CC=CC=C2C=CC3=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
