3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 60 0 1 0 0 0 0 0999 V2000
-1.7263 0.6956 0.5572 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3951 -0.7967 -0.0997 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8222 1.2577 1.6203 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3371 2.8498 -0.3218 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1770 2.0399 -2.4757 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6499 -0.3272 -1.7121 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5057 -3.2435 0.4795 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6631 -2.6544 -0.1390 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1829 1.4958 -0.3556 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0581 -2.4923 -1.1974 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4218 0.4096 1.9255 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0607 0.0962 2.0439 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1215 0.5451 0.2970 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5005 1.5210 -0.8169 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.9488 1.3202 -1.2631 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.2473 -0.1559 -1.5259 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.7834 -1.0212 -0.3519 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4782 -1.1089 1.1872 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8082 -0.6342 0.7441 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7832 1.6532 2.7403 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2758 -0.7814 2.3683 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9226 0.7243 0.9992 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9638 -2.5082 -0.6404 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8216 -1.3280 0.1072 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0404 1.4483 0.6318 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9680 -0.6148 -0.2615 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0771 0.7611 -0.0036 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0828 -1.2972 -0.9378 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2436 -0.4572 -1.2897 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2311 0.8495 -0.9894 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3764 1.7540 -1.3202 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3275 -0.0886 3.0949 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7402 0.8246 1.1574 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8179 1.4145 -1.6683 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6471 1.7349 -0.5266 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7534 -0.4724 -2.4527 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3471 -0.7832 0.5606 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1613 -1.2698 0.3135 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5252 -2.0251 1.7830 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4487 1.5540 3.7789 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3252 2.5536 2.3151 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8599 1.8475 2.7677 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9344 -1.1119 3.3591 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1675 -1.6525 1.7142 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3409 -0.5760 2.5107 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3660 -2.8127 -1.5060 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0138 -2.7583 -0.8195 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9401 2.9688 0.4318 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1099 2.5118 0.8335 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5578 1.7057 -3.1469 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0966 -0.0620 -0.8900 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6247 -4.1861 0.2724 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4393 -3.0102 -0.5980 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0814 -0.9316 -1.7874 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0426 2.5586 -1.9833 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1926 1.2226 -1.8207 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7784 2.2036 -0.4066 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 13 1 0 0 0 0
2 13 1 0 0 0 0
2 17 1 0 0 0 0
3 12 1 0 0 0 0
3 22 1 0 0 0 0
4 14 1 0 0 0 0
4 48 1 0 0 0 0
5 15 1 0 0 0 0
5 50 1 0 0 0 0
6 16 1 0 0 0 0
6 51 1 0 0 0 0
7 23 1 0 0 0 0
7 52 1 0 0 0 0
8 24 1 0 0 0 0
8 53 1 0 0 0 0
9 27 1 0 0 0 0
9 30 1 0 0 0 0
10 28 2 0 0 0 0
11 12 1 0 0 0 0
11 20 1 0 0 0 0
11 21 1 0 0 0 0
12 18 1 0 0 0 0
12 32 1 0 0 0 0
13 14 1 0 0 0 0
13 33 1 0 0 0 0
14 15 1 0 0 0 0
14 34 1 0 0 0 0
15 16 1 0 0 0 0
15 35 1 0 0 0 0
16 17 1 0 0 0 0
16 36 1 0 0 0 0
17 23 1 0 0 0 0
17 37 1 0 0 0 0
18 19 1 0 0 0 0
18 38 1 0 0 0 0
18 39 1 0 0 0 0
19 22 2 0 0 0 0
19 24 1 0 0 0 0
20 40 1 0 0 0 0
20 41 1 0 0 0 0
20 42 1 0 0 0 0
21 43 1 0 0 0 0
21 44 1 0 0 0 0
21 45 1 0 0 0 0
22 25 1 0 0 0 0
23 46 1 0 0 0 0
23 47 1 0 0 0 0
24 26 2 0 0 0 0
25 27 2 0 0 0 0
25 49 1 0 0 0 0
26 27 1 0 0 0 0
26 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 2 0 0 0 0
29 54 1 0 0 0 0
30 31 1 0 0 0 0
31 55 1 0 0 0 0
31 56 1 0 0 0 0
31 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R)-4-hydroxy-7-methyl-2-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-2,3-dihydrofuro[3,2-g]chromen-5-one
4.2 InChl
InChI=1S/C21H26O10/c1-8-4-10(23)15-12(28-8)6-11-9(16(15)24)5-14(29-11)21(2,3)31-20-19(27)18(26)17(25)13(7-22)30-20/h4,6,13-14,17-20,22,24-27H,5,7H2,1-3H3/t13-,14-,17-,18+,19-,20+/m1/s1
4.3 InChlKey
KHWKLNXMSVVKCH-BQLFOJHWSA-N
4.4 Canonical SMILES
CC1=CC(=O)C2=C(C3=C(C=C2O1)OC(C3)C(C)(C)OC4C(C(C(C(O4)CO)O)O)O)O
4.5 lsomeric SMILES
CC1=CC(=O)C2=C(C3=C(C=C2O1)O[C@H](C3)C(C)(C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)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
