3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 59 0 1 0 0 0 0 0999 V2000
-1.7154 -0.0267 0.3390 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6020 0.3852 0.7238 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8660 -1.0317 0.0736 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5268 1.0824 -0.6267 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2335 -3.4772 1.4683 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3660 -3.6992 -0.4705 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0587 -1.2882 -0.4227 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6363 -2.3526 -1.6954 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8106 -0.5826 -2.6006 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0939 0.6819 -0.3400 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5593 1.8593 2.8373 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4729 2.3373 0.1236 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2578 -1.0823 1.1860 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6209 -2.4374 0.5740 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1244 -2.5293 0.3127 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6315 -1.2992 -0.4399 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1349 -0.0068 0.2082 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8639 -1.0192 -1.2399 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2829 -0.8882 0.1679 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3648 -0.7284 -1.2514 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6830 0.5677 -0.5056 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0094 0.5829 0.8687 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2505 -0.9215 1.3474 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2157 1.9143 1.5839 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0995 2.3242 -0.0891 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5891 3.4518 -1.0175 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7308 2.4817 1.2977 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0466 3.3710 -2.4424 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6296 2.3307 0.0296 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7131 -0.9744 2.1795 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0956 -2.6015 -0.3756 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6787 -2.6628 1.2499 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3231 -1.3504 -1.4916 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6137 0.0664 1.1912 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3473 -0.3486 -1.9379 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6651 -1.6890 0.8158 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9234 -1.5726 -0.8286 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3471 1.4181 -1.1132 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4104 -0.2132 1.5109 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6562 -1.6740 2.0324 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4496 0.0709 1.7680 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7843 2.7457 1.0166 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2731 2.1224 1.7671 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2659 -3.5589 1.4277 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0206 -4.4596 0.0278 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3493 -0.4874 -0.8921 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6775 -2.5123 -1.6607 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7625 -0.3851 -2.5729 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2913 1.6009 -0.0937 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6845 3.4153 -1.0800 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3210 4.4311 -0.6008 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6567 3.5214 1.6406 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2348 1.8866 2.0733 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7922 2.2076 1.2884 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6199 1.6718 2.6695 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3060 2.4179 -2.9138 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4774 4.1731 -3.0507 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9588 3.4851 -2.4673 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 17 1 0 0 0 0
2 19 1 0 0 0 0
2 22 1 0 0 0 0
3 19 1 0 0 0 0
3 23 1 0 0 0 0
4 17 1 0 0 0 0
4 25 1 0 0 0 0
5 14 1 0 0 0 0
5 44 1 0 0 0 0
6 15 1 0 0 0 0
6 45 1 0 0 0 0
7 16 1 0 0 0 0
7 46 1 0 0 0 0
8 18 1 0 0 0 0
8 47 1 0 0 0 0
9 20 1 0 0 0 0
9 48 1 0 0 0 0
10 21 1 0 0 0 0
10 49 1 0 0 0 0
11 24 1 0 0 0 0
11 55 1 0 0 0 0
12 29 3 0 0 0 0
13 14 1 0 0 0 0
13 23 1 0 0 0 0
13 30 1 0 0 0 0
14 15 1 0 0 0 0
14 31 1 0 0 0 0
15 16 1 0 0 0 0
15 32 1 0 0 0 0
16 17 1 0 0 0 0
16 33 1 0 0 0 0
17 34 1 0 0 0 0
18 19 1 0 0 0 0
18 20 1 0 0 0 0
18 35 1 0 0 0 0
19 36 1 0 0 0 0
20 21 1 0 0 0 0
20 37 1 0 0 0 0
21 22 1 0 0 0 0
21 38 1 0 0 0 0
22 24 1 0 0 0 0
22 39 1 0 0 0 0
23 40 1 0 0 0 0
23 41 1 0 0 0 0
24 42 1 0 0 0 0
24 43 1 0 0 0 0
25 26 1 0 0 0 0
25 27 1 0 0 0 0
25 29 1 0 0 0 0
26 28 1 0 0 0 0
26 50 1 0 0 0 0
26 51 1 0 0 0 0
27 52 1 0 0 0 0
27 53 1 0 0 0 0
27 54 1 0 0 0 0
28 56 1 0 0 0 0
28 57 1 0 0 0 0
28 58 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R)-2-methyl-2-[(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]oxybutanenitrile
4.2 InChl
InChI=1S/C17H29NO11/c1-3-17(2,6-18)29-16-14(25)12(23)10(21)8(28-16)5-26-15-13(24)11(22)9(20)7(4-19)27-15/h7-16,19-25H,3-5H2,1-2H3/t7-,8-,9-,10-,11+,12+,13-,14-,15-,16+,17-/m1/s1
4.3 InChlKey
WOSYVGNDRYBQCQ-BARGLTKPSA-N
4.4 Canonical SMILES
CCC(C)(C#N)OC1C(C(C(C(O1)COC2C(C(C(C(O2)CO)O)O)O)O)O)O
4.5 lsomeric SMILES
CC[C@](C)(C#N)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 辽藁本 |
Jehol Ligusticum |
Ligusticum jeholense |
7. 相关靶点
8. 相关疾病
