3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
74 78 0 1 0 0 0 0 0999 V2000
0.2418 -1.7290 -0.1672 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4483 -0.2946 0.3471 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1930 -0.4547 -0.2293 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9142 -4.6140 0.4972 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4627 -1.5405 -0.8571 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7519 -5.6796 0.8326 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6298 -4.3610 -1.0154 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0534 2.3678 -0.3779 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6627 3.5648 -1.0409 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7170 2.5557 0.7247 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4440 -1.5348 1.7736 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0655 -0.3278 1.3191 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4847 1.0101 -4.7167 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1561 4.5116 1.3297 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6953 3.0718 3.4614 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9607 -2.5003 -0.1652 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7331 -3.8203 0.5754 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4359 -4.5916 -0.0374 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6646 -3.6967 -0.2003 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2826 1.6548 -0.5121 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1962 0.3873 0.3378 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.4390 2.5482 -0.0627 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.7314 1.7457 0.0894 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.4937 0.4872 0.9274 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3024 -2.3715 -0.8707 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0456 -1.6592 0.5002 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7402 -0.3896 0.9953 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3385 -0.2971 -1.4115 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5559 0.8872 -0.6745 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9806 -0.2557 -2.7598 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4013 2.1290 -1.3394 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9198 0.8900 0.6923 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8317 0.9675 -3.4017 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0406 2.1519 -2.6968 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1221 2.0938 1.3713 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6107 3.3253 -0.6351 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9688 3.3117 0.7122 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5001 2.0654 2.7937 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4221 -0.3580 2.6559 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6403 0.7317 3.4042 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5453 -1.7430 3.2081 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2864 -0.2392 -5.3770 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2621 -2.6791 -1.2065 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5310 -3.6366 1.6378 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1563 -5.0357 -1.0008 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1334 -3.5238 0.7761 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3879 1.4020 -1.5739 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8955 0.6312 1.3658 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1951 3.0669 0.8726 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1148 1.4812 -0.9037 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2049 0.7463 1.9552 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9972 -2.5701 -1.9058 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9884 -2.2163 0.5176 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7524 -1.4157 1.5287 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0445 -0.7315 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5798 0.1351 1.4601 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1050 -4.7766 -0.4424 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0509 -6.2208 0.9252 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3904 -3.7625 -1.1120 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9420 2.6035 0.5589 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8273 4.0507 -1.1499 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3907 2.7859 1.6114 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6941 -1.9900 1.3539 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8654 -1.1993 -3.2803 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9200 3.1019 -3.2150 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4936 4.2827 -1.1409 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9181 0.6742 4.4501 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4015 4.3830 2.2586 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8421 -1.7441 4.2619 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5875 -2.2672 3.1275 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2961 -2.3082 2.6464 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2115 -0.8242 -5.4177 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0053 -0.0159 -6.4115 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4564 -0.8017 -4.9359 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 25 1 0 0 0 0
2 21 1 0 0 0 0
2 24 1 0 0 0 0
3 21 1 0 0 0 0
3 26 1 0 0 0 0
4 17 1 0 0 0 0
4 57 1 0 0 0 0
5 25 1 0 0 0 0
5 28 1 0 0 0 0
6 18 1 0 0 0 0
6 58 1 0 0 0 0
7 19 1 0 0 0 0
7 59 1 0 0 0 0
8 20 1 0 0 0 0
8 60 1 0 0 0 0
9 22 1 0 0 0 0
9 61 1 0 0 0 0
10 23 1 0 0 0 0
10 62 1 0 0 0 0
11 27 1 0 0 0 0
11 63 1 0 0 0 0
12 32 1 0 0 0 0
12 39 1 0 0 0 0
13 33 1 0 0 0 0
13 42 1 0 0 0 0
14 37 1 0 0 0 0
14 68 1 0 0 0 0
15 38 2 0 0 0 0
16 17 1 0 0 0 0
16 26 1 0 0 0 0
16 43 1 0 0 0 0
17 18 1 0 0 0 0
17 44 1 0 0 0 0
18 19 1 0 0 0 0
18 45 1 0 0 0 0
19 25 1 0 0 0 0
19 46 1 0 0 0 0
20 21 1 0 0 0 0
20 22 1 0 0 0 0
20 47 1 0 0 0 0
21 48 1 0 0 0 0
22 23 1 0 0 0 0
22 49 1 0 0 0 0
23 24 1 0 0 0 0
23 50 1 0 0 0 0
24 27 1 0 0 0 0
24 51 1 0 0 0 0
25 52 1 0 0 0 0
26 53 1 0 0 0 0
26 54 1 0 0 0 0
27 55 1 0 0 0 0
27 56 1 0 0 0 0
28 29 2 0 0 0 0
28 30 1 0 0 0 0
29 31 1 0 0 0 0
29 32 1 0 0 0 0
30 33 2 0 0 0 0
30 64 1 0 0 0 0
31 34 2 0 0 0 0
31 36 1 0 0 0 0
32 35 2 0 0 0 0
33 34 1 0 0 0 0
34 65 1 0 0 0 0
35 37 1 0 0 0 0
35 38 1 0 0 0 0
36 37 2 0 0 0 0
36 66 1 0 0 0 0
38 40 1 0 0 0 0
39 40 2 0 0 0 0
39 41 1 0 0 0 0
40 67 1 0 0 0 0
41 69 1 0 0 0 0
41 70 1 0 0 0 0
41 71 1 0 0 0 0
42 72 1 0 0 0 0
42 73 1 0 0 0 0
42 74 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-hydroxy-8-methoxy-2-methyl-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxybenzo[h]chromen-4-one
4.2 InChl
InChI=1S/C27H32O15/c1-9-3-12(29)18-13(30)5-10-4-11(37-2)6-14(17(10)25(18)39-9)40-27-24(36)22(34)20(32)16(42-27)8-38-26-23(35)21(33)19(31)15(7-28)41-26/h3-6,15-16,19-24,26-28,30-36H,7-8H2,1-2H3/t15-,16-,19-,20-,21+,22+,23-,24-,26-,27-/m1/s1
4.3 InChlKey
CREWSFDYWMXJQL-YCPAWSGYSA-N
4.4 Canonical SMILES
CC1=CC(=O)C2=C(O1)C3=C(C=C(C=C3C=C2O)OC)OC4C(C(C(C(O4)COC5C(C(C(C(O5)CO)O)O)O)O)O)O
4.5 lsomeric SMILES
CC1=CC(=O)C2=C(O1)C3=C(C=C(C=C3C=C2O)OC)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)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
