3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
67 71 0 1 0 0 0 0 0999 V2000
-3.9896 -0.2545 0.0832 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9796 1.8492 -1.0149 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2544 -2.2264 1.3706 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8275 1.5627 -1.2740 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3395 2.1467 1.3984 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0259 3.7098 1.9904 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7868 -1.8785 -0.4576 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9556 -3.0326 -2.0489 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0602 -2.8216 0.9110 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2695 -0.6831 1.4282 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9245 -0.5036 -2.0898 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2915 0.5483 -2.3493 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6655 1.6051 -2.6291 O 0 0 0 0 0 0 0 0 0 0 0 0
8.6116 1.1881 1.0683 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0654 -1.0760 -0.6276 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6848 0.6225 -0.7963 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.0854 0.8964 -0.2513 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.0224 1.7716 1.0017 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.1948 3.0322 0.7477 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7658 -2.3618 -1.0863 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8287 2.6561 0.1574 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8770 -1.3599 0.2974 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0142 -3.3200 0.0806 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7651 -3.4885 0.9401 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0232 3.8870 -0.2494 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4680 -1.5680 -0.0253 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3509 -0.8668 -0.8467 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8623 -1.9587 1.2546 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6310 -0.5596 -0.3784 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0301 -0.9482 0.9001 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1417 -1.6498 1.7177 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5832 0.1791 -1.2215 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9055 0.4526 -0.6382 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1724 0.0049 0.6554 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8769 1.1475 -1.3636 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4211 0.2537 1.2288 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3943 0.9472 0.5083 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1224 1.3931 -0.7853 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8234 0.7037 2.3935 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6708 -0.5418 -1.5038 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7975 0.1633 -1.7864 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6111 -0.0365 -0.0174 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5883 1.2060 1.8356 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7400 3.7071 0.0775 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7218 -2.1183 -1.5634 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2326 2.1045 0.8960 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5831 -0.4088 0.7629 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3291 -4.3011 -0.2931 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9995 -4.0586 1.8452 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9812 -4.0324 0.4012 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8275 4.5403 0.6060 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0636 3.5873 -0.6847 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5509 4.4624 -1.0181 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9007 0.9537 -2.0285 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8445 1.3287 1.5452 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5163 3.1308 2.5826 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4458 -3.8154 -2.3528 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2151 -3.4745 1.6147 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1989 -2.5215 1.9038 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4405 -1.9626 2.7147 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6201 -0.0237 -2.5643 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5761 -0.1165 2.2371 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8845 1.9328 -1.3424 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7719 1.3770 -2.9279 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8425 0.9832 2.6804 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7685 -0.3894 2.4363 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1476 1.1826 3.1102 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 16 1 0 0 0 0
2 16 1 0 0 0 0
2 21 1 0 0 0 0
3 22 1 0 0 0 0
3 24 1 0 0 0 0
4 17 1 0 0 0 0
4 54 1 0 0 0 0
5 18 1 0 0 0 0
5 55 1 0 0 0 0
6 19 1 0 0 0 0
6 56 1 0 0 0 0
7 22 1 0 0 0 0
7 26 1 0 0 0 0
8 20 1 0 0 0 0
8 57 1 0 0 0 0
9 23 1 0 0 0 0
9 58 1 0 0 0 0
10 30 1 0 0 0 0
10 34 1 0 0 0 0
11 27 1 0 0 0 0
11 61 1 0 0 0 0
12 32 2 0 0 0 0
13 35 1 0 0 0 0
13 64 1 0 0 0 0
14 37 1 0 0 0 0
14 39 1 0 0 0 0
15 20 1 0 0 0 0
15 22 1 0 0 0 0
15 40 1 0 0 0 0
16 17 1 0 0 0 0
16 41 1 0 0 0 0
17 18 1 0 0 0 0
17 42 1 0 0 0 0
18 19 1 0 0 0 0
18 43 1 0 0 0 0
19 21 1 0 0 0 0
19 44 1 0 0 0 0
20 23 1 0 0 0 0
20 45 1 0 0 0 0
21 25 1 0 0 0 0
21 46 1 0 0 0 0
22 47 1 0 0 0 0
23 24 1 0 0 0 0
23 48 1 0 0 0 0
24 49 1 0 0 0 0
24 50 1 0 0 0 0
25 51 1 0 0 0 0
25 52 1 0 0 0 0
25 53 1 0 0 0 0
26 27 2 0 0 0 0
26 28 1 0 0 0 0
27 29 1 0 0 0 0
28 31 2 0 0 0 0
28 59 1 0 0 0 0
29 30 2 0 0 0 0
29 32 1 0 0 0 0
30 31 1 0 0 0 0
31 60 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
33 35 2 0 0 0 0
34 36 2 0 0 0 0
35 38 1 0 0 0 0
36 37 1 0 0 0 0
36 62 1 0 0 0 0
37 38 2 0 0 0 0
38 63 1 0 0 0 0
39 65 1 0 0 0 0
39 66 1 0 0 0 0
39 67 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[(2S,3R,4S,5R)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-1,8-dihydroxy-6-methoxyxanthen-9-one
4.2 InChl
InChI=1S/C25H28O14/c1-8-17(28)21(32)22(33)24(36-8)39-23-18(29)11(27)7-35-25(23)38-13-4-3-12-16(19(13)30)20(31)15-10(26)5-9(34-2)6-14(15)37-12/h3-6,8,11,17-18,21-30,32-33H,7H2,1-2H3/t8-,11+,17-,18-,21+,22+,23+,24-,25-/m0/s1
4.3 InChlKey
FQLVPZRKLHQVFP-MMWSJNTDSA-N
4.4 Canonical SMILES
CC1C(C(C(C(O1)OC2C(C(COC2OC3=C(C4=C(C=C3)OC5=CC(=CC(=C5C4=O)O)OC)O)O)O)O)O)O
4.5 lsomeric SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](CO[C@H]2OC3=C(C4=C(C=C3)OC5=CC(=CC(=C5C4=O)O)OC)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
