3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 51 0 1 0 0 0 0 0999 V2000
4.7385 -1.5238 -0.6871 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4681 2.1569 -0.2873 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7779 -0.1831 0.4363 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2330 0.6984 -0.0402 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5139 -1.4778 -0.0732 N 0 0 1 0 0 0 0 0 0 0 0 0
-0.1482 -0.2167 -0.4885 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5737 0.9436 0.2402 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2471 -2.6526 -0.5069 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6524 -0.2013 -0.2236 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8883 -1.5344 -0.5997 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5831 -2.6876 0.2310 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3340 -1.3906 0.0973 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0784 0.8713 0.1472 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7097 -0.3263 -0.2235 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3988 0.9802 -0.3686 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7170 -1.3685 0.3318 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1083 -0.3778 -0.2961 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8553 1.9895 0.4781 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7773 0.9908 -0.1470 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4349 -0.1812 0.2107 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8729 0.7436 0.0244 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2470 1.9254 0.4143 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9932 2.4471 -1.5811 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2119 0.0751 1.7703 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9250 0.2995 1.1413 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0284 -0.0932 -1.5757 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3004 0.9485 1.3043 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2556 1.9024 -0.1865 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2971 -3.5743 -0.2673 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4060 -2.6399 -1.5936 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8849 -1.6239 -1.6942 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3721 -2.4279 -0.1859 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4181 -2.8851 1.2978 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1848 -3.5112 -0.1721 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9113 1.9060 -0.6633 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2355 -2.2856 0.6027 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3788 2.9170 0.7851 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8363 2.8023 0.6685 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6960 -1.3572 -0.7234 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1838 2.5327 -2.3131 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5211 3.4033 -1.5300 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7013 1.6727 -1.8924 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8295 -0.6905 2.4527 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3047 0.0445 1.7870 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8844 1.0673 2.0967 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6076 -0.6981 1.4606 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7543 1.0224 1.9454 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9951 0.2710 0.9184 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 39 1 0 0 0 0
2 19 1 0 0 0 0
2 23 1 0 0 0 0
3 20 1 0 0 0 0
3 24 1 0 0 0 0
4 21 1 0 0 0 0
4 25 1 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 10 1 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 26 1 0 0 0 0
7 13 1 0 0 0 0
7 27 1 0 0 0 0
7 28 1 0 0 0 0
8 11 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 12 1 0 0 0 0
9 15 2 0 0 0 0
10 14 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 12 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 16 2 0 0 0 0
13 14 2 0 0 0 0
13 18 1 0 0 0 0
14 17 1 0 0 0 0
15 19 1 0 0 0 0
15 35 1 0 0 0 0
16 20 1 0 0 0 0
16 36 1 0 0 0 0
17 21 2 0 0 0 0
18 22 2 0 0 0 0
18 37 1 0 0 0 0
19 20 2 0 0 0 0
21 22 1 0 0 0 0
22 38 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
25 46 1 0 0 0 0
25 47 1 0 0 0 0
25 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2,3,10-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-ol
4.2 InChl
InChI=1S/C20H23NO4/c1-23-17-5-4-12-8-16-14-10-19(25-3)18(24-2)9-13(14)6-7-21(16)11-15(12)20(17)22/h4-5,9-10,16,22H,6-8,11H2,1-3H3
4.3 InChlKey
DKBYSDUFSXFXMP-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C2=C(CC3C4=CC(=C(C=C4CCN3C2)OC)OC)C=C1)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
