3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 47 0 1 0 0 0 0 0999 V2000
-0.9987 -0.8181 -0.3985 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1724 1.6144 -0.4658 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7462 -1.0611 -0.9455 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1866 0.0284 0.4156 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4684 -0.6324 0.9207 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5881 0.4961 0.9379 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1355 -1.9553 1.3819 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9559 0.0644 0.4160 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2678 -2.3909 0.4573 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2720 -1.2945 0.2147 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0311 1.7021 0.2228 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6913 0.3197 -0.9326 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0137 1.6225 -0.6107 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9637 1.0237 0.2004 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5456 -1.6529 -0.2593 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1632 0.2416 -0.5712 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2292 0.6539 -0.2572 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5179 -0.6840 -0.4949 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0287 -0.5287 -1.3454 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6454 0.9406 0.5337 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3816 -0.6004 -1.0134 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9983 0.8690 0.8659 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8665 0.0984 0.0923 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0169 1.9435 0.6354 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2950 -0.3825 1.5978 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7429 0.7705 1.9912 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6320 -2.7383 1.3864 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5069 -1.8525 2.4092 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8623 -2.7100 -0.5107 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7651 -3.2597 0.9056 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4761 2.6741 0.4158 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6227 0.2138 -2.0235 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3816 2.5260 -1.0892 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7685 2.0765 0.3926 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7739 -2.7022 -0.4359 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6624 -1.0796 -2.2075 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9940 1.5400 1.1630 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0475 -1.2046 -1.6238 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3699 1.4134 1.7297 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7633 -2.0280 -1.0495 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5875 1.0674 0.9593 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4251 2.3358 1.4685 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7183 2.7168 0.3101 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6379 -0.5475 -0.2253 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 12 1 0 0 0 0
2 17 1 0 0 0 0
2 24 1 0 0 0 0
3 18 1 0 0 0 0
3 40 1 0 0 0 0
4 23 1 0 0 0 0
4 44 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 25 1 0 0 0 0
6 8 1 0 0 0 0
6 11 1 0 0 0 0
6 26 1 0 0 0 0
7 9 1 0 0 0 0
7 27 1 0 0 0 0
7 28 1 0 0 0 0
8 10 1 0 0 0 0
8 14 2 0 0 0 0
9 10 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 15 2 0 0 0 0
11 13 2 0 0 0 0
11 31 1 0 0 0 0
12 13 1 0 0 0 0
12 16 1 0 0 0 0
12 32 1 0 0 0 0
13 33 1 0 0 0 0
14 17 1 0 0 0 0
14 34 1 0 0 0 0
15 18 1 0 0 0 0
15 35 1 0 0 0 0
16 19 2 0 0 0 0
16 20 1 0 0 0 0
17 18 2 0 0 0 0
19 21 1 0 0 0 0
19 36 1 0 0 0 0
20 22 2 0 0 0 0
20 37 1 0 0 0 0
21 23 2 0 0 0 0
21 38 1 0 0 0 0
22 23 1 0 0 0 0
22 39 1 0 0 0 0
24 41 1 0 0 0 0
24 42 1 0 0 0 0
24 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3R,4aS,10bR)-3-(4-hydroxyphenyl)-9-methoxy-4a,5,6,10b-tetrahydro-3H-benzo[f]chromen-8-ol
4.2 InChl
InChI=1S/C20H20O4/c1-23-20-11-16-13(10-17(20)22)4-8-19-15(16)7-9-18(24-19)12-2-5-14(21)6-3-12/h2-3,5-7,9-11,15,18-19,21-22H,4,8H2,1H3/t15-,18-,19+/m1/s1
4.3 InChlKey
YGXXFSKCHMIRPK-LZQZEXGQSA-N
4.4 Canonical SMILES
COC1=C(C=C2CCC3C(C2=C1)C=CC(O3)C4=CC=C(C=C4)O)O
4.5 lsomeric SMILES
COC1=C(C=C2CC[C@H]3[C@@H](C2=C1)C=C[C@@H](O3)C4=CC=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
