3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 55 0 1 0 0 0 0 0999 V2000
2.8539 0.3806 1.0731 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3000 2.2547 0.3703 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1667 3.1833 -0.0980 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4509 -1.9605 0.3551 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2799 -0.2716 0.7739 N 0 0 2 0 0 0 0 0 0 0 0 0
0.4856 0.6073 0.6467 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5942 1.1833 -0.2814 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6240 0.0291 -0.5269 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8078 1.3862 0.7917 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1517 0.2324 2.0066 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0743 -0.6246 0.0503 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0057 1.7890 -1.5666 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9732 -1.2154 -1.2270 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3663 -0.7014 1.8381 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2477 2.1574 -0.4754 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0964 2.8014 -1.2415 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4253 -1.5305 -0.7659 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4271 -1.1654 0.6595 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4070 -0.7324 0.3967 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3603 -0.6801 -0.4330 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9431 0.6791 -0.3029 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8021 -0.5360 -0.1090 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1610 -2.6416 -1.1776 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1458 -1.8286 0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5053 -2.7958 -0.7728 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3689 0.4459 -1.2136 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7759 2.0661 1.6518 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4647 1.1447 2.5307 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5742 -0.2580 2.6687 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7947 2.3070 -2.1260 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4036 1.0198 -2.2301 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9194 -1.0010 -2.3026 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6019 -2.1054 -1.1262 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0199 -1.7272 1.6609 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9034 -0.7225 2.7947 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7978 1.4941 -1.1541 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4760 3.2424 -2.1716 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6885 3.6419 -0.6659 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1311 -2.1986 0.4448 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9600 -1.1870 1.6185 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1087 -1.0536 -1.4176 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9310 1.8752 1.0040 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0843 1.2571 -1.2082 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7208 1.2753 0.5736 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1471 -0.7524 0.8944 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5214 -0.7712 -0.8842 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7104 -3.3899 -1.8242 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4541 3.6347 -0.9101 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0523 -3.6736 -1.1103 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7891 -2.7934 -0.0165 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 19 1 0 0 0 0
2 7 1 0 0 0 0
2 42 1 0 0 0 0
3 15 1 0 0 0 0
3 48 1 0 0 0 0
4 24 1 0 0 0 0
4 50 1 0 0 0 0
5 8 1 0 0 0 0
5 14 1 0 0 0 0
5 18 1 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
7 8 1 0 0 0 0
7 12 1 0 0 0 0
8 13 1 0 0 0 0
8 26 1 0 0 0 0
9 15 1 0 0 0 0
9 27 1 0 0 0 0
10 14 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 17 2 0 0 0 0
11 19 1 0 0 0 0
12 16 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 17 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
15 16 1 0 0 0 0
15 36 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
17 23 1 0 0 0 0
18 20 1 0 0 0 0
18 39 1 0 0 0 0
18 40 1 0 0 0 0
19 24 2 0 0 0 0
20 21 1 0 0 0 0
20 22 1 0 0 0 0
20 41 1 0 0 0 0
21 22 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
23 25 2 0 0 0 0
23 47 1 0 0 0 0
24 25 1 0 0 0 0
25 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7,9-triol
4.2 InChl
InChI=1S/C20H25NO4/c22-13-4-3-12-9-15-20(24)6-5-14(23)18-19(20,16(12)17(13)25-18)7-8-21(15)10-11-1-2-11/h3-4,11,14-15,18,22-24H,1-2,5-10H2/t14-,15-,18+,19+,20-/m1/s1
4.3 InChlKey
JLVNEHKORQFVQJ-PYIJOLGTSA-N
4.4 Canonical SMILES
C1CC1CN2CCC34C5C(CCC3(C2CC6=C4C(=C(C=C6)O)O5)O)O
4.5 lsomeric SMILES
C1C[C@]2([C@H]3CC4=C5[C@@]2(CCN3CC6CC6)[C@H]([C@@H]1O)OC5=C(C=C4)O)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
