3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 48 0 0 0 0 0 0 0999 V2000
-2.1809 -2.2075 -0.2703 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0185 -3.7427 -0.0677 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9831 0.8291 -0.2853 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3878 0.3765 0.3773 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4984 -0.4791 0.4743 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9068 -0.1465 0.1231 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8825 0.0317 0.7406 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0238 0.7574 0.0299 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6299 0.3560 -0.5572 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0074 -1.5528 -0.0236 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3587 -1.8553 0.3241 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8032 2.1498 0.1949 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5652 1.7536 0.5338 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1054 -2.3926 0.0751 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5138 2.6268 0.4440 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3582 0.3500 -0.2201 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8721 3.0582 0.1098 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4122 1.2639 -0.3023 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1690 2.6186 -0.1371 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7172 1.0345 -1.5348 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9483 2.0680 0.4933 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5364 -2.4001 -1.6362 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2744 -4.4976 1.1144 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8443 0.8584 1.4536 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4471 -0.7413 1.2835 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0679 1.0921 -1.1479 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6810 -0.5568 -1.1657 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2208 -2.5138 0.3959 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5325 2.2136 0.7092 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3308 3.6927 0.5678 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6802 -0.6751 -0.2962 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7022 4.1259 0.2373 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4241 0.9113 -0.4803 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7501 1.3376 -1.3300 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2514 1.7991 -2.1672 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7743 0.1014 -2.1064 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6383 1.8939 1.5276 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2973 2.8271 0.0443 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9547 2.4978 0.5699 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9850 3.3322 -0.1965 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3585 -1.5026 -2.2381 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5984 -2.6568 -1.6867 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9636 -3.2341 -2.0537 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2097 -4.1772 1.5841 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5551 -4.3951 1.8213 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3670 -5.5507 0.8349 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 22 1 0 0 0 0
2 14 1 0 0 0 0
2 23 1 0 0 0 0
3 9 1 0 0 0 0
3 20 1 0 0 0 0
3 21 1 0 0 0 0
4 5 1 0 0 0 0
4 6 2 0 0 0 0
4 13 1 0 0 0 0
5 7 1 0 0 0 0
5 11 2 0 0 0 0
6 8 1 0 0 0 0
6 10 1 0 0 0 0
7 9 1 0 0 0 0
7 24 1 0 0 0 0
7 25 1 0 0 0 0
8 12 1 0 0 0 0
8 16 2 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 14 2 0 0 0 0
11 14 1 0 0 0 0
11 28 1 0 0 0 0
12 15 1 0 0 0 0
12 17 2 0 0 0 0
13 15 2 0 0 0 0
13 29 1 0 0 0 0
15 30 1 0 0 0 0
16 18 1 0 0 0 0
16 31 1 0 0 0 0
17 19 1 0 0 0 0
17 32 1 0 0 0 0
18 19 2 0 0 0 0
18 33 1 0 0 0 0
19 40 1 0 0 0 0
20 34 1 0 0 0 0
20 35 1 0 0 0 0
20 36 1 0 0 0 0
21 37 1 0 0 0 0
21 38 1 0 0 0 0
21 39 1 0 0 0 0
22 41 1 0 0 0 0
22 42 1 0 0 0 0
22 43 1 0 0 0 0
23 44 1 0 0 0 0
23 45 1 0 0 0 0
23 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(3,4-dimethoxyphenanthren-1-yl)-N,N-dimethylethanamine
4.2 InChl
InChI=1S/C20H23NO2/c1-21(2)12-11-15-13-18(22-3)20(23-4)19-16-8-6-5-7-14(16)9-10-17(15)19/h5-10,13H,11-12H2,1-4H3
4.3 InChlKey
UZZFAUDNCIFFPM-UHFFFAOYSA-N
4.4 Canonical SMILES
CN(C)CCC1=CC(=C(C2=C1C=CC3=CC=CC=C32)OC)OC
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
