3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
60 63 0 1 0 0 0 0 0999 V2000
3.1715 0.3154 -0.1561 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3194 -0.9494 1.6095 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0351 2.0033 2.2574 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3366 3.2612 -0.2676 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6505 0.7422 3.4397 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3443 2.5055 -2.6340 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7615 0.2702 -2.6214 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2386 -0.2799 0.4676 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3762 -3.2994 0.1499 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1464 -4.1644 -1.1653 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3574 -3.7017 -1.7404 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7544 2.8032 0.5050 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7516 1.9093 1.6377 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9546 1.9431 0.1227 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0645 0.6169 2.0794 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6673 1.5721 -0.6029 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8284 0.3278 1.2273 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9199 1.3448 -2.0581 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2003 -1.3841 0.9535 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2263 -2.5681 0.2150 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0287 -0.6301 1.0264 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1173 -1.0629 0.3591 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0892 -2.2454 -0.3783 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0817 -3.0033 -0.4539 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6246 2.4306 -4.0354 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3115 -2.6774 -1.0734 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3951 -0.6891 -0.1786 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4915 -1.8022 -0.9229 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5388 0.2275 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5650 -4.2969 1.1505 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7191 -0.2358 0.5822 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4389 1.5566 -0.4104 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7995 0.6299 0.7523 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5193 2.4225 -0.2404 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6996 1.9590 0.3410 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5842 4.1490 0.0623 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1861 2.7858 1.9753 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7734 1.2713 -0.1632 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7654 -0.2253 2.0376 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8829 2.3332 -0.5070 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0667 1.0959 1.4151 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5557 1.2254 1.9938 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6149 3.8676 -0.0286 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0246 1.4842 3.4976 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0098 0.2836 1.6134 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9522 3.4185 -4.3698 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4282 1.7120 -4.2227 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7216 2.1541 -4.5879 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4044 -2.0957 -1.4291 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7082 -4.3638 -1.5765 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7658 -5.0436 1.1076 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6006 -3.8424 2.1456 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5193 -4.7959 0.9607 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8146 -1.2670 0.9138 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5263 1.9321 -0.8672 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7161 0.2636 1.2064 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3742 3.4414 -0.5827 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5197 4.6784 0.2705 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7954 4.6607 0.6242 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4225 4.1992 -1.0199 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 17 1 0 0 0 0
2 17 1 0 0 0 0
2 19 1 0 0 0 0
3 13 1 0 0 0 0
3 42 1 0 0 0 0
4 14 1 0 0 0 0
4 43 1 0 0 0 0
5 15 1 0 0 0 0
5 44 1 0 0 0 0
6 18 1 0 0 0 0
6 25 1 0 0 0 0
7 18 2 0 0 0 0
8 22 1 0 0 0 0
8 27 1 0 0 0 0
9 20 1 0 0 0 0
9 30 1 0 0 0 0
10 24 1 0 0 0 0
10 50 1 0 0 0 0
11 26 2 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 37 1 0 0 0 0
14 16 1 0 0 0 0
14 38 1 0 0 0 0
15 17 1 0 0 0 0
15 39 1 0 0 0 0
16 18 1 0 0 0 0
16 40 1 0 0 0 0
17 41 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
20 24 1 0 0 0 0
21 22 2 0 0 0 0
21 45 1 0 0 0 0
22 23 1 0 0 0 0
23 24 2 0 0 0 0
23 26 1 0 0 0 0
25 46 1 0 0 0 0
25 47 1 0 0 0 0
25 48 1 0 0 0 0
26 28 1 0 0 0 0
27 28 2 0 0 0 0
27 29 1 0 0 0 0
28 49 1 0 0 0 0
29 31 2 0 0 0 0
29 32 1 0 0 0 0
30 51 1 0 0 0 0
30 52 1 0 0 0 0
30 53 1 0 0 0 0
31 33 1 0 0 0 0
31 54 1 0 0 0 0
32 34 2 0 0 0 0
32 55 1 0 0 0 0
33 35 2 0 0 0 0
33 56 1 0 0 0 0
34 35 1 0 0 0 0
34 57 1 0 0 0 0
36 58 1 0 0 0 0
36 59 1 0 0 0 0
36 60 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-6-methoxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carboxylate
4.2 InChl
InChI=1S/C24H24O12/c1-31-11-6-4-10(5-7-11)13-8-12(25)16-14(34-13)9-15(21(32-2)17(16)26)35-24-20(29)18(27)19(28)22(36-24)23(30)33-3/h4-9,18-20,22,24,26-29H,1-3H3/t18-,19-,20+,22-,24+/m0/s1
4.3 InChlKey
BWUMQHHQRFRBKZ-MJRVOHGCSA-N
4.4 Canonical SMILES
COC1=CC=C(C=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)OC4C(C(C(C(O4)C(=O)OC)O)O)O)OC)O
4.5 lsomeric SMILES
COC1=CC=C(C=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)OC)O)O)O)OC)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
