3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
63 65 0 1 0 0 0 0 0999 V2000
-2.1336 0.3500 -1.2503 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2385 0.4561 0.1905 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8748 -1.2044 0.4598 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7869 -0.4716 0.1984 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2680 -0.1648 -0.4697 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7231 -2.3846 -0.3681 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3647 -1.9238 1.4279 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2844 1.1746 2.0714 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6250 0.0202 -2.4502 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7317 1.7069 -1.7342 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4002 2.2853 0.6271 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1763 0.7102 0.9554 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8995 1.0588 0.6913 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7255 3.0771 -0.8248 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0282 2.5050 1.2686 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3025 -2.5655 -1.9298 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3091 -1.3740 2.4688 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0272 -0.5714 -2.7632 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6432 -2.5343 1.4324 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0911 -0.0595 -0.3664 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6702 -1.4894 -0.7149 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6129 -1.8768 0.0194 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6937 -0.8278 -0.2416 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0888 0.8978 -0.5277 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9279 -0.2650 0.2496 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3267 0.6632 -0.5382 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3365 0.3404 1.5949 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3952 1.1002 -1.5401 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.6910 1.4322 -0.8006 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1102 -0.9928 -0.3885 C 0 0 1 0 0 0 0 0 0 0 0 0
5.6283 1.1464 1.4629 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.1192 0.2730 0.1027 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.9495 -0.1853 0.9724 C 0 0 1 0 0 0 0 0 0 0 0 0
6.7104 0.2844 0.8128 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2129 2.2226 0.0941 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8241 -1.3193 -1.8183 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2541 -1.4940 1.6262 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4293 -0.0385 0.6795 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5238 -1.5730 -1.7990 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9475 -2.8784 -0.2696 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9198 -0.7917 -1.3158 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3633 1.0498 -1.5792 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6048 0.5473 -0.4170 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1150 1.4869 0.1568 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4668 -0.4620 2.3318 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0558 1.9476 -2.1446 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5553 2.3392 -0.1984 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3698 -1.9160 0.1448 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9531 1.5352 2.4335 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5183 -0.5511 -0.5004 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6926 0.5361 1.7579 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9385 -0.5829 1.4450 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4276 -3.2837 -0.5913 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2745 -1.0128 1.7543 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5720 1.5516 2.9204 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7493 -0.7939 -1.9340 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4306 2.4377 -2.3007 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3143 1.9799 -0.2916 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8421 1.4440 1.4990 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6446 0.4350 0.6588 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9339 3.9527 -0.4349 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1042 -2.7977 -2.8620 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5263 -2.2241 2.9074 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
1 26 1 0 0 0 0
2 23 1 0 0 0 0
2 24 1 0 0 0 0
3 23 1 0 0 0 0
3 25 1 0 0 0 0
4 26 1 0 0 0 0
4 33 1 0 0 0 0
5 30 1 0 0 0 0
5 34 1 0 0 0 0
6 21 1 0 0 0 0
6 53 1 0 0 0 0
7 22 1 0 0 0 0
7 54 1 0 0 0 0
8 27 1 0 0 0 0
8 55 1 0 0 0 0
9 28 1 0 0 0 0
9 56 1 0 0 0 0
10 29 1 0 0 0 0
10 57 1 0 0 0 0
11 31 1 0 0 0 0
11 58 1 0 0 0 0
12 32 1 0 0 0 0
12 59 1 0 0 0 0
13 34 1 0 0 0 0
13 60 1 0 0 0 0
14 35 1 0 0 0 0
14 61 1 0 0 0 0
15 35 2 0 0 0 0
16 36 1 0 0 0 0
16 62 1 0 0 0 0
17 37 1 0 0 0 0
17 63 1 0 0 0 0
18 36 2 0 0 0 0
19 37 2 0 0 0 0
20 21 1 0 0 0 0
20 24 1 0 0 0 0
20 38 1 0 0 0 0
21 22 1 0 0 0 0
21 39 1 0 0 0 0
22 23 1 0 0 0 0
22 40 1 0 0 0 0
23 41 1 0 0 0 0
24 35 1 0 0 0 0
24 42 1 0 0 0 0
25 27 1 0 0 0 0
25 30 1 0 0 0 0
25 43 1 0 0 0 0
26 28 1 0 0 0 0
26 44 1 0 0 0 0
27 31 1 0 0 0 0
27 45 1 0 0 0 0
28 29 1 0 0 0 0
28 46 1 0 0 0 0
29 32 1 0 0 0 0
29 47 1 0 0 0 0
30 36 1 0 0 0 0
30 48 1 0 0 0 0
31 34 1 0 0 0 0
31 49 1 0 0 0 0
32 33 1 0 0 0 0
32 50 1 0 0 0 0
33 37 1 0 0 0 0
33 51 1 0 0 0 0
34 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,3S,4S,5S,6R)-6-[(2S,3S,4R,5S,6R)-2-carboxy-6-[(2S,3S,4R,5S,6R)-2-carboxy-4,5,6-trihydroxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
4.2 InChl
InChI=1S/C18H26O19/c19-1-2(20)10(13(26)27)36-17(6(1)24)35-9-4(22)7(25)18(37-12(9)15(30)31)34-8-3(21)5(23)16(32)33-11(8)14(28)29/h1-12,16-25,32H,(H,26,27)(H,28,29)(H,30,31)/t1-,2-,3+,4+,5-,6-,7-,8-,9-,10-,11-,12-,16+,17+,18+/m0/s1
4.3 InChlKey
LCLHHZYHLXDRQG-BUOBQAFFSA-N
4.4 Canonical SMILES
C1(C(C(OC(C1O)OC2C(C(C(OC2C(=O)O)OC3C(C(C(OC3C(=O)O)O)O)O)O)O)C(=O)O)O)O
4.5 lsomeric SMILES
[C@@H]1([C@@H]([C@H](O[C@H]([C@H]1O)O[C@H]2[C@@H]([C@@H]([C@@H](O[C@@H]2C(=O)O)O[C@H]3[C@@H]([C@@H]([C@@H](O[C@@H]3C(=O)O)O)O)O)O)O)C(=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
