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
-0.5499 0.6765 0.0320 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7328 -1.3954 0.5272 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1560 1.3457 0.6883 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8234 1.1250 1.1987 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6625 -0.5979 -0.8143 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0251 0.3599 -1.2427 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1375 -0.7041 -1.0983 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5739 1.6470 -1.8507 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4668 -0.1391 -0.6049 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6565 2.2524 -0.9629 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7080 1.2491 -0.5659 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6228 -1.8419 -0.2517 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1984 -0.4231 0.6878 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4473 -1.7173 0.5434 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5159 -1.0096 -0.2521 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9485 1.7304 -0.1134 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6618 -0.4682 0.2886 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7481 -0.5193 0.1825 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9618 0.8512 0.2598 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5860 0.3550 0.9321 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0827 -1.3323 -0.7223 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9310 0.3144 0.5644 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4277 -1.3731 -1.0898 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3519 -0.5497 -0.4465 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7798 -1.8137 1.8900 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3110 1.9782 2.2205 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7692 -0.0150 -1.9007 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3348 -1.0963 -2.1062 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2319 2.3812 -1.9681 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9783 1.4396 -2.8494 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2087 2.6648 -0.0504 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1213 3.0855 -1.5042 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1216 -2.8049 -0.3139 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1642 -0.1822 1.7587 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7819 -2.5740 1.1219 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3802 -2.0868 -0.3190 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1181 2.8042 -0.0622 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1998 1.0083 1.7072 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3872 -1.9773 -1.2512 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7418 -2.0488 -1.8808 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1205 2.3175 0.6750 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6200 -2.5034 2.0080 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8572 -2.3361 2.1625 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9355 -0.9559 2.5518 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7675 -1.2513 -1.5272 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1571 2.5494 2.6169 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5977 2.7061 1.8188 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8968 1.4041 3.0563 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 13 1 0 0 0 0
2 18 1 0 0 0 0
2 25 1 0 0 0 0
3 19 1 0 0 0 0
3 41 1 0 0 0 0
4 22 1 0 0 0 0
4 26 1 0 0 0 0
5 24 1 0 0 0 0
5 45 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 27 1 0 0 0 0
7 9 1 0 0 0 0
7 12 1 0 0 0 0
7 28 1 0 0 0 0
8 10 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 11 1 0 0 0 0
9 15 2 0 0 0 0
10 11 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 16 2 0 0 0 0
12 14 2 0 0 0 0
12 33 1 0 0 0 0
13 14 1 0 0 0 0
13 17 1 0 0 0 0
13 34 1 0 0 0 0
14 35 1 0 0 0 0
15 18 1 0 0 0 0
15 36 1 0 0 0 0
16 19 1 0 0 0 0
16 37 1 0 0 0 0
17 20 2 0 0 0 0
17 21 1 0 0 0 0
18 19 2 0 0 0 0
20 22 1 0 0 0 0
20 38 1 0 0 0 0
21 23 2 0 0 0 0
21 39 1 0 0 0 0
22 24 2 0 0 0 0
23 24 1 0 0 0 0
23 40 1 0 0 0 0
25 42 1 0 0 0 0
25 43 1 0 0 0 0
25 44 1 0 0 0 0
26 46 1 0 0 0 0
26 47 1 0 0 0 0
26 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3R,4aS,10bR)-3-(4-hydroxy-3-methoxyphenyl)-9-methoxy-4a,5,6,10b-tetrahydro-3H-benzo[f]chromen-8-ol
4.2 InChl
InChI=1S/C21H22O5/c1-24-20-10-13(3-6-16(20)22)18-8-5-14-15-11-21(25-2)17(23)9-12(15)4-7-19(14)26-18/h3,5-6,8-11,14,18-19,22-23H,4,7H2,1-2H3/t14-,18-,19+/m1/s1
4.3 InChlKey
HCKMOHZJLHPQOV-ZMYBRWDISA-N
4.4 Canonical SMILES
COC1=C(C=CC(=C1)C2C=CC3C(O2)CCC4=CC(=C(C=C34)OC)O)O
4.5 lsomeric SMILES
COC1=C(C=CC(=C1)[C@H]2C=C[C@H]3[C@@H](O2)CCC4=CC(=C(C=C34)OC)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
