3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
66 67 0 1 0 0 0 0 0999 V2000
0.5153 1.7532 0.6866 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6614 0.3896 -0.7962 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5311 -0.1756 0.5402 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6311 1.2660 -0.1834 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6247 4.3860 0.2317 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7587 5.4536 -0.7057 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5832 3.7162 0.6832 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5701 -1.2498 -2.8328 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6997 -3.7473 -1.4108 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3413 -2.9494 0.6793 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9414 -0.0108 3.4193 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7133 -1.1031 -1.9672 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1321 -2.8777 0.2780 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9894 -3.3553 0.6279 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9298 -1.3479 -1.1693 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8241 -1.3385 0.7001 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0884 2.1726 -0.5616 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8899 3.6796 -0.7708 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5949 4.0388 -0.6651 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1764 3.5013 0.6425 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8891 2.0046 0.7862 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1434 -1.3827 -1.5363 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0181 -0.0526 -0.7891 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4502 -2.5036 -0.7618 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9683 -2.5503 0.6785 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5613 1.7784 -0.5375 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8538 -1.1658 1.3297 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4671 -1.1277 2.7253 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7587 -0.1028 0.1919 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5876 -0.8277 -0.8631 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1793 -2.1622 -0.3858 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4055 -2.0501 0.5369 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.4813 -1.0288 0.1437 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.6908 -1.0302 1.0558 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5885 1.6213 -1.3687 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2882 4.0010 -1.7392 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1508 3.6275 -1.5164 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7437 4.0535 1.4854 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2114 1.6988 1.7894 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1999 -1.6402 -1.6784 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6347 0.6860 -1.3168 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3646 -2.3482 -0.7741 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4201 -3.3046 1.2529 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1034 2.3216 -1.3203 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0086 2.0029 0.4380 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7960 -0.8803 1.4004 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2029 -2.0246 3.2944 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5565 -1.0260 2.6868 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2680 -0.1481 1.1609 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7599 -0.5459 0.2821 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4324 3.9824 1.0946 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3653 5.7694 -1.5371 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3670 -0.1763 -1.2689 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9112 3.3565 1.5250 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0355 -0.5268 -3.2871 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2631 -4.4418 -0.8886 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8764 -2.2079 0.3502 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4490 -2.7719 -1.2579 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0571 -1.8159 1.5509 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3416 -0.0088 4.3055 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0862 -0.0089 0.1367 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3484 -0.2532 -2.2684 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4019 -2.9822 -0.3560 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6463 -3.3397 1.3442 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4931 -0.7235 2.0975 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2206 -2.2761 -1.1683 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 21 1 0 0 0 0
2 23 1 0 0 0 0
2 26 1 0 0 0 0
3 23 1 0 0 0 0
3 27 1 0 0 0 0
4 21 1 0 0 0 0
4 29 1 0 0 0 0
5 18 1 0 0 0 0
5 51 1 0 0 0 0
6 19 1 0 0 0 0
6 52 1 0 0 0 0
7 20 1 0 0 0 0
7 54 1 0 0 0 0
8 22 1 0 0 0 0
8 55 1 0 0 0 0
9 24 1 0 0 0 0
9 56 1 0 0 0 0
10 25 1 0 0 0 0
10 57 1 0 0 0 0
11 28 1 0 0 0 0
11 60 1 0 0 0 0
12 30 1 0 0 0 0
12 62 1 0 0 0 0
13 31 1 0 0 0 0
13 63 1 0 0 0 0
14 32 1 0 0 0 0
14 64 1 0 0 0 0
15 33 1 0 0 0 0
15 66 1 0 0 0 0
16 34 2 0 0 0 0
17 18 1 0 0 0 0
17 26 1 0 0 0 0
17 35 1 0 0 0 0
18 19 1 0 0 0 0
18 36 1 0 0 0 0
19 20 1 0 0 0 0
19 37 1 0 0 0 0
20 21 1 0 0 0 0
20 38 1 0 0 0 0
21 39 1 0 0 0 0
22 23 1 0 0 0 0
22 24 1 0 0 0 0
22 40 1 0 0 0 0
23 41 1 0 0 0 0
24 25 1 0 0 0 0
24 42 1 0 0 0 0
25 27 1 0 0 0 0
25 43 1 0 0 0 0
26 44 1 0 0 0 0
26 45 1 0 0 0 0
27 28 1 0 0 0 0
27 46 1 0 0 0 0
28 47 1 0 0 0 0
28 48 1 0 0 0 0
29 30 1 0 0 0 0
29 49 1 0 0 0 0
29 50 1 0 0 0 0
30 31 1 0 0 0 0
30 53 1 0 0 0 0
31 32 1 0 0 0 0
31 58 1 0 0 0 0
32 33 1 0 0 0 0
32 59 1 0 0 0 0
33 34 1 0 0 0 0
33 61 1 0 0 0 0
34 65 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,3S,4R,5R)-2,3,4,5-tetrahydroxy-6-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyhexanal
4.2 InChl
InChI=1S/C18H32O16/c19-1-5(21)9(23)10(24)6(22)3-31-17-16(30)14(28)12(26)8(34-17)4-32-18-15(29)13(27)11(25)7(2-20)33-18/h1,5-18,20-30H,2-4H2/t5-,6+,7+,8+,9+,10+,11-,12-,13-,14-,15+,16+,17-,18-/m0/s1
4.3 InChlKey
FZWBNHMXJMCXLU-YRBKNLIBSA-N
4.4 Canonical SMILES
C(C1C(C(C(C(O1)OCC2C(C(C(C(O2)OCC(C(C(C(C=O)O)O)O)O)O)O)O)O)O)O)O
4.5 lsomeric SMILES
C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OC[C@@H]2[C@@H]([C@@H]([C@H]([C@H](O2)OC[C@H]([C@H]([C@@H]([C@H](C=O)O)O)O)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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 蔓藤黄 |
Mann Garcinia |
Garcinia mannii |
| 鲜地黄 |
Adhesive Rehmannia Fresh Root |
Rehmannia glutinosa [Syn. Rehmannia glutinosa f. h |
7. 相关靶点
8. 相关疾病
