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
1.5157 0.7888 0.6721 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6601 -1.4834 1.1824 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4396 3.7058 1.7691 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2604 1.5025 2.2000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7789 -0.9241 2.9729 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2393 2.7602 -0.0959 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4082 -2.0680 -0.8000 O 0 3 0 0 0 0 0 0 0 0 0 0
-0.4540 4.3769 -1.7255 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7441 -1.2745 3.8030 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0342 -2.0235 0.4495 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7551 -2.6700 -4.4397 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5600 3.3251 -1.8510 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9776 4.6981 -2.7350 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2380 2.3851 1.2729 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8384 1.3790 2.2550 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7390 2.1367 1.0895 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4375 -0.0518 1.8959 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9330 -0.1623 1.6488 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1407 3.0525 0.0264 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3198 -1.6636 0.9287 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1537 -1.9738 -0.4576 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6246 -1.5252 1.8679 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0370 -1.6618 1.5308 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9352 3.5021 -1.0193 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3865 -1.9177 0.2008 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8769 -2.1566 -1.5063 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0395 -1.5273 2.4958 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3821 3.0729 -1.0149 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7283 -2.0390 -0.1623 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3115 -1.0608 -2.2435 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3993 -3.4229 -1.7436 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3811 -1.6501 2.1302 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7251 -1.9050 0.8028 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2813 -1.2338 -3.2311 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3692 -3.5957 -2.7312 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2941 3.8064 -1.9628 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8101 -2.5013 -3.4749 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7627 2.3051 0.3119 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5495 1.6189 3.2851 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1952 2.3073 2.0288 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9984 -0.3929 1.0167 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4069 0.0140 2.5969 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2619 4.1052 0.3031 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6250 2.8701 -0.9408 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2925 4.3254 1.0350 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5494 1.2766 1.2994 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4975 -1.8205 2.7218 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3330 -1.3269 2.8913 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4123 2.0100 -1.2793 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7684 3.2230 -0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9822 -2.2392 -1.1996 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9030 -0.0702 -2.0630 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0610 -4.2811 -1.1694 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1607 -1.5456 2.8811 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6201 -0.3772 -3.8076 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7729 -4.5884 -2.9116 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9013 -0.8007 3.8746 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0882 -2.1986 -0.5057 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0075 -3.6088 -4.4727 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1793 3.7810 -2.4601 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 18 1 0 0 0 0
2 18 1 0 0 0 0
2 20 1 0 0 0 0
3 14 1 0 0 0 0
3 45 1 0 0 0 0
4 15 1 0 0 0 0
4 46 1 0 0 0 0
5 17 1 0 0 0 0
5 47 1 0 0 0 0
6 19 1 0 0 0 0
6 24 1 0 0 0 0
7 21 2 0 0 0 0
7 25 1 0 0 0 0
8 24 2 0 0 0 0
9 27 1 0 0 0 0
9 57 1 0 0 0 0
10 33 1 0 0 0 0
10 58 1 0 0 0 0
11 37 1 0 0 0 0
11 59 1 0 0 0 0
12 36 1 0 0 0 0
12 60 1 0 0 0 0
13 36 2 0 0 0 0
14 15 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 19 1 0 0 0 0
16 40 1 0 0 0 0
17 18 1 0 0 0 0
17 41 1 0 0 0 0
18 42 1 0 0 0 0
19 43 1 0 0 0 0
19 44 1 0 0 0 0
20 21 1 0 0 0 0
20 22 2 0 0 0 0
21 26 1 0 0 0 0
22 23 1 0 0 0 0
22 48 1 0 0 0 0
23 25 1 0 0 0 0
23 27 2 0 0 0 0
24 28 1 0 0 0 0
25 29 2 0 0 0 0
26 30 2 0 0 0 0
26 31 1 0 0 0 0
27 32 1 0 0 0 0
28 36 1 0 0 0 0
28 49 1 0 0 0 0
28 50 1 0 0 0 0
29 33 1 0 0 0 0
29 51 1 0 0 0 0
30 34 1 0 0 0 0
30 52 1 0 0 0 0
31 35 2 0 0 0 0
31 53 1 0 0 0 0
32 33 2 0 0 0 0
32 54 1 0 0 0 0
34 37 2 0 0 0 0
34 55 1 0 0 0 0
35 37 1 0 0 0 0
35 56 1 0 0 0 0
M CHG 1 7 1
4. 国际命名与标识
4.1 IUPAC Name
3-[[(2R,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)chromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid
4.2 InChl
InChI=1S/C24H22O13/c25-11-3-1-10(2-4-11)23-16(7-13-14(27)5-12(26)6-15(13)35-23)36-24-22(33)21(32)20(31)17(37-24)9-34-19(30)8-18(28)29/h1-7,17,20-22,24,31-33H,8-9H2,(H3-,25,26,27,28,29)/p+1/t17-,20-,21+,22-,24-/m1/s1
4.3 InChlKey
XLZUBCUKXQFBKB-JZWLZXDTSA-O
4.4 Canonical SMILES
C1=CC(=CC=C1C2=[O+]C3=CC(=CC(=C3C=C2OC4C(C(C(C(O4)COC(=O)CC(=O)O)O)O)O)O)O)O
4.5 lsomeric SMILES
C1=CC(=CC=C1C2=[O+]C3=CC(=CC(=C3C=C2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)CC(=O)O)O)O)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
