3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 55 0 1 0 0 0 0 0999 V2000
0.2234 -0.1958 -1.5279 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9817 -1.3924 0.9998 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6768 -2.9704 -2.0719 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2209 1.1900 1.3587 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5942 -1.7598 0.9729 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9917 3.1895 -1.4452 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4040 3.0515 1.8240 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6527 -2.0803 -0.9589 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6126 -0.6275 -1.4755 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3123 -2.1606 -0.3195 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4478 -1.0686 -0.7106 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8559 -2.3402 -0.0616 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3942 0.3340 -0.6123 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7586 -0.9029 -0.3065 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5559 0.2724 -0.7573 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0162 -0.0930 0.5668 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2259 -3.1319 0.5075 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4340 1.4823 0.1968 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3089 -1.8733 0.5317 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8991 2.8399 -0.3883 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5467 -2.9803 0.9379 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4814 1.6867 -0.9726 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6759 0.8208 1.3925 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2932 2.7757 -1.0176 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8412 3.9700 0.6441 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1586 2.5955 -0.1585 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7506 2.1634 1.0261 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0783 -2.7947 1.8257 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0084 -0.5716 -2.4982 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7870 -3.3358 0.3928 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7878 -2.3487 -0.6438 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2271 0.5581 -1.7644 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6080 -0.0207 -0.8656 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3547 -3.9962 0.8117 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3897 1.5902 0.5196 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5142 -2.8336 -2.5471 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9200 -3.7668 1.5851 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0112 2.0417 -1.8864 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1378 0.4779 2.3152 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3174 2.0916 -1.8726 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0486 2.4581 -0.2919 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5899 3.7555 -1.4106 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0697 4.9382 0.1835 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5454 3.8079 1.4662 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8323 4.0586 1.0628 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2135 3.6407 -0.4505 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7768 0.4761 1.8460 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2748 4.0416 -1.8188 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1139 -2.5440 2.0785 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5237 -2.8337 2.7695 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1037 -3.7626 1.3136 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7522 2.5810 2.6008 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 11 1 0 0 0 0
2 12 1 0 0 0 0
2 16 1 0 0 0 0
3 8 1 0 0 0 0
3 36 1 0 0 0 0
4 18 1 0 0 0 0
4 47 1 0 0 0 0
5 19 1 0 0 0 0
5 28 1 0 0 0 0
6 20 1 0 0 0 0
6 48 1 0 0 0 0
7 27 1 0 0 0 0
7 52 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 12 1 0 0 0 0
9 13 1 0 0 0 0
9 29 1 0 0 0 0
10 11 2 0 0 0 0
10 17 1 0 0 0 0
11 14 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 16 2 0 0 0 0
13 22 1 0 0 0 0
14 15 1 0 0 0 0
14 19 2 0 0 0 0
15 18 1 0 0 0 0
15 32 1 0 0 0 0
15 33 1 0 0 0 0
16 23 1 0 0 0 0
17 21 2 0 0 0 0
17 34 1 0 0 0 0
18 20 1 0 0 0 0
18 35 1 0 0 0 0
19 21 1 0 0 0 0
20 24 1 0 0 0 0
20 25 1 0 0 0 0
21 37 1 0 0 0 0
22 26 2 0 0 0 0
22 38 1 0 0 0 0
23 27 2 0 0 0 0
23 39 1 0 0 0 0
24 40 1 0 0 0 0
24 41 1 0 0 0 0
24 42 1 0 0 0 0
25 43 1 0 0 0 0
25 44 1 0 0 0 0
25 45 1 0 0 0 0
26 27 1 0 0 0 0
26 46 1 0 0 0 0
28 49 1 0 0 0 0
28 50 1 0 0 0 0
28 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(6aS,11aS)-10-[(2S)-2,3-dihydroxy-3-methylbutyl]-9-methoxy-6,11a-dihydro-[1]benzofuro[3,2-c]chromene-3,6a-diol
4.2 InChl
InChI=1S/C21H24O7/c1-20(2,24)17(23)9-13-15(26-3)7-6-14-18(13)28-19-12-5-4-11(22)8-16(12)27-10-21(14,19)25/h4-8,17,19,22-25H,9-10H2,1-3H3/t17-,19-,21+/m0/s1
4.3 InChlKey
TWRMBVPWOVPEPJ-HFSMHLIXSA-N
4.4 Canonical SMILES
CC(C)(C(CC1=C(C=CC2=C1OC3C2(COC4=C3C=CC(=C4)O)O)OC)O)O
4.5 lsomeric SMILES
CC(C)([C@H](CC1=C(C=CC2=C1O[C@@H]3[C@]2(COC4=C3C=CC(=C4)O)O)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
