3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
66 68 0 1 0 0 0 0 0999 V2000
-3.1434 0.7541 -0.0757 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5186 -1.4143 0.6413 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8186 0.7206 0.3876 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8865 0.9522 -0.1809 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6918 -0.9557 -2.0954 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2426 -3.1691 0.2644 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1647 -0.9908 0.0072 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3770 3.2099 1.2621 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3449 4.7918 -0.0583 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0263 3.3069 -2.0996 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5934 0.4428 1.1970 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2621 2.4898 -0.1680 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4425 1.1332 1.2763 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5603 -3.3710 0.3789 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7682 -1.5713 0.3092 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2152 -3.6589 -0.6521 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6039 -0.5409 0.2959 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3341 -1.2372 -0.8526 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1597 -2.7117 -0.5394 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1021 1.2032 0.7896 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8721 -2.7672 0.2877 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0784 2.7252 0.9394 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3816 1.2510 -0.8690 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5847 3.4098 -0.3337 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2734 2.7807 -0.8090 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4737 -0.3559 1.5394 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9585 0.5939 -1.1881 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1695 0.3715 -0.4131 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2001 1.1738 0.3813 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6991 -3.3761 -0.4661 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5837 0.5278 0.3087 C 0 0 2 0 0 0 0 0 0 0 0 0
5.5121 -0.9691 0.6107 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4168 -1.6394 -0.2220 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2474 -3.1098 0.1467 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3782 -0.9232 -0.9447 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1191 -3.3441 -1.4322 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2401 0.8212 1.8038 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0147 -3.3075 1.2313 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4102 3.0009 1.7654 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0896 0.9494 -1.6519 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3501 3.3799 -1.1178 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5357 3.0901 -0.1370 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9665 0.1205 2.3809 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8365 -1.3148 1.9227 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8394 -0.4962 -1.1954 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3177 0.9210 -2.1706 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4017 0.4287 -1.4859 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8805 1.2816 1.4246 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4555 -2.7851 -1.3552 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9145 -4.4072 -0.7623 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0494 0.7076 -0.6674 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3253 -1.1206 1.6809 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6469 -1.5834 -1.2948 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1668 -1.4477 -2.7868 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0756 -4.1042 0.4734 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6668 2.7551 2.0712 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6782 4.8497 0.6471 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6721 3.0178 -2.7114 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9499 -3.2172 1.1952 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1666 -3.6767 -0.0287 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1404 0.5290 1.9963 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5429 2.4165 -1.0961 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0459 1.0054 2.1550 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1746 -3.7560 -0.1283 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9370 -1.4544 -0.6413 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1190 -4.5919 -0.3957 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 20 1 0 0 0 0
2 17 1 0 0 0 0
2 21 1 0 0 0 0
3 20 1 0 0 0 0
3 23 1 0 0 0 0
4 27 1 0 0 0 0
4 28 1 0 0 0 0
5 18 1 0 0 0 0
5 54 1 0 0 0 0
6 19 1 0 0 0 0
6 55 1 0 0 0 0
7 28 1 0 0 0 0
7 33 1 0 0 0 0
8 22 1 0 0 0 0
8 56 1 0 0 0 0
9 24 1 0 0 0 0
9 57 1 0 0 0 0
10 25 1 0 0 0 0
10 58 1 0 0 0 0
11 26 1 0 0 0 0
11 61 1 0 0 0 0
12 29 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 30 1 0 0 0 0
14 64 1 0 0 0 0
15 32 1 0 0 0 0
15 65 1 0 0 0 0
16 34 1 0 0 0 0
16 66 1 0 0 0 0
17 18 1 0 0 0 0
17 26 1 0 0 0 0
18 19 1 0 0 0 0
18 35 1 0 0 0 0
19 21 1 0 0 0 0
19 36 1 0 0 0 0
20 22 1 0 0 0 0
20 37 1 0 0 0 0
21 30 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 25 1 0 0 0 0
23 27 1 0 0 0 0
23 40 1 0 0 0 0
24 25 1 0 0 0 0
24 41 1 0 0 0 0
25 42 1 0 0 0 0
26 43 1 0 0 0 0
26 44 1 0 0 0 0
27 45 1 0 0 0 0
27 46 1 0 0 0 0
28 29 1 0 0 0 0
28 47 1 0 0 0 0
29 31 1 0 0 0 0
29 48 1 0 0 0 0
30 49 1 0 0 0 0
30 50 1 0 0 0 0
31 32 1 0 0 0 0
31 51 1 0 0 0 0
32 33 1 0 0 0 0
32 52 1 0 0 0 0
33 34 1 0 0 0 0
33 53 1 0 0 0 0
34 59 1 0 0 0 0
34 60 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
4.2 InChl
InChI=1S/C18H32O16/c19-1-5-8(22)11(25)13(27)16(31-5)30-3-7-9(23)12(26)14(28)17(32-7)34-18(4-21)15(29)10(24)6(2-20)33-18/h5-17,19-29H,1-4H2/t5-,6-,7-,8-,9-,10-,11+,12+,13-,14-,15+,16-,17-,18+/m1/s1
4.3 InChlKey
MUPFEKGTMRGPLJ-WSCXOGSTSA-N
4.4 Canonical SMILES
C(C1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3(C(C(C(O3)CO)O)O)CO)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)O[C@]3([C@H]([C@@H]([C@H](O3)CO)O)O)CO)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 |
| 滇龙胆草 |
Rigescent Gentian |
Gentiana rigescens |
| 金果揽 |
Tinosporae Radix |
- |
| 龙胆 |
Gentiae Radix Et Rhozima |
- |
7. 相关靶点
8. 相关疾病
