3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 48 0 1 0 0 0 0 0999 V2000
1.0753 2.5282 -0.2011 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0540 4.1012 0.0537 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5029 1.1054 1.0675 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5267 -0.5892 0.6959 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1513 -1.9582 -0.2485 N 0 0 2 0 0 0 0 0 0 0 0 0
-1.7804 -1.5456 0.1501 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5757 -0.0277 0.1025 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7065 -2.2203 -0.7335 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6879 0.8362 0.1353 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1470 -1.1843 0.5100 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2582 0.4974 0.0902 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0868 0.2863 0.1079 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6855 -1.7667 -0.3537 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8956 -0.4302 0.0495 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1046 1.8956 0.0835 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4954 2.2208 0.1255 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3878 -3.3887 -0.0260 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2098 2.7471 0.1030 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2044 -0.0502 0.3971 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7597 -2.6651 -0.4450 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2674 -0.9548 0.3206 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0465 -2.2592 -0.1058 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3160 2.8530 -1.5659 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3653 -0.0312 -0.3129 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6116 -1.8391 1.1980 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8680 -1.9854 -1.7940 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7553 -3.3090 -0.6230 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9847 -1.2929 1.5912 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1613 -1.5457 0.2987 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7280 0.8631 0.7853 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4822 0.4066 -0.9089 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3583 2.8830 0.1244 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1918 -3.6840 1.0109 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4258 -3.6494 -0.2642 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7743 -4.0041 -0.6902 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5956 -3.6878 -0.7746 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8678 -2.9677 -0.1660 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9296 4.5243 0.0641 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7243 1.3858 1.5757 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3611 3.1611 -1.6620 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6826 3.6838 -1.8902 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1532 1.9843 -2.2125 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3285 0.2180 0.1408 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9225 0.8838 -0.7193 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5334 -0.7560 -1.1157 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 23 1 0 0 0 0
2 18 1 0 0 0 0
2 38 1 0 0 0 0
3 19 1 0 0 0 0
3 39 1 0 0 0 0
4 21 1 0 0 0 0
4 24 1 0 0 0 0
5 6 1 0 0 0 0
5 10 1 0 0 0 0
5 17 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 25 1 0 0 0 0
7 9 1 0 0 0 0
7 11 2 0 0 0 0
8 13 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
9 12 1 0 0 0 0
9 16 2 0 0 0 0
10 12 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 14 1 0 0 0 0
11 15 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 14 2 0 0 0 0
13 20 1 0 0 0 0
14 19 1 0 0 0 0
15 18 2 0 0 0 0
16 18 1 0 0 0 0
16 32 1 0 0 0 0
17 33 1 0 0 0 0
17 34 1 0 0 0 0
17 35 1 0 0 0 0
19 21 2 0 0 0 0
20 22 2 0 0 0 0
20 36 1 0 0 0 0
21 22 1 0 0 0 0
22 37 1 0 0 0 0
23 40 1 0 0 0 0
23 41 1 0 0 0 0
23 42 1 0 0 0 0
24 43 1 0 0 0 0
24 44 1 0 0 0 0
24 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(6aS)-1,10-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-2,11-diol
4.2 InChl
InChI=1S/C19H21NO4/c1-20-7-6-11-9-13(21)19(24-3)17-15(11)12(20)8-10-4-5-14(23-2)18(22)16(10)17/h4-5,9,12,21-22H,6-8H2,1-3H3/t12-/m0/s1
4.3 InChlKey
MBKKEBKZSKSAPX-LBPRGKRZSA-N
4.4 Canonical SMILES
CN1CCC2=CC(=C(C3=C2C1CC4=C3C(=C(C=C4)OC)O)OC)O
4.5 lsomeric SMILES
CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=C3C(=C(C=C4)OC)O)OC)O
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
