3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 51 0 1 0 0 0 0 0999 V2000
2.2992 -0.0211 -0.6606 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3712 0.5024 1.4152 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4560 -1.9729 1.0978 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6267 -1.1679 -1.6733 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8659 -0.0305 2.6401 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1393 0.5496 -3.3448 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0908 1.4440 -0.2719 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4453 -1.3535 1.1129 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4016 4.0549 -0.4842 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2516 -3.2206 0.8157 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4667 -1.8317 -0.8662 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7673 -0.8451 0.5552 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4279 -1.1549 -0.9029 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5035 -0.5787 1.3732 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4716 -0.1045 -1.4727 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5832 0.4163 0.6663 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0261 -0.4557 -2.8888 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4087 1.3415 0.9409 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8677 0.9014 0.5806 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8187 1.8016 0.1013 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7299 2.6936 0.8185 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2350 -0.5181 0.6986 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6017 -0.8809 0.2935 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4912 3.1537 -0.0189 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2179 3.5982 0.3397 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4518 0.1231 -0.1691 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0420 -2.2048 0.3697 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7534 -0.1991 -0.5591 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3432 -2.5205 -0.0215 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1976 -1.5198 -0.4851 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4603 0.0027 0.6210 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9847 -2.1562 -0.9687 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9788 -1.5221 1.5692 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9457 0.8861 -1.5026 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0691 1.4002 0.6405 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4903 -1.4104 -2.9152 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8729 -0.5072 -3.5790 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6412 -1.7774 2.0323 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0216 -0.2803 -1.6296 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0429 0.1414 3.1291 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3949 0.5910 -2.7202 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7051 3.0717 1.1124 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0477 4.6488 0.2557 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4175 0.5827 -0.9202 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7031 -3.5455 0.0311 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9957 4.9386 -0.4977 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7493 -4.0555 0.7884 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9166 -1.0205 -1.1591 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 18 1 0 0 0 0
3 12 1 0 0 0 0
3 38 1 0 0 0 0
4 13 1 0 0 0 0
4 39 1 0 0 0 0
5 14 1 0 0 0 0
5 40 1 0 0 0 0
6 17 1 0 0 0 0
6 41 1 0 0 0 0
7 20 1 0 0 0 0
7 26 1 0 0 0 0
8 22 2 0 0 0 0
9 24 1 0 0 0 0
9 46 1 0 0 0 0
10 27 1 0 0 0 0
10 47 1 0 0 0 0
11 30 1 0 0 0 0
11 48 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 31 1 0 0 0 0
13 15 1 0 0 0 0
13 32 1 0 0 0 0
14 16 1 0 0 0 0
14 33 1 0 0 0 0
15 17 1 0 0 0 0
15 34 1 0 0 0 0
16 35 1 0 0 0 0
17 36 1 0 0 0 0
17 37 1 0 0 0 0
18 19 2 0 0 0 0
18 21 1 0 0 0 0
19 20 1 0 0 0 0
19 22 1 0 0 0 0
20 24 2 0 0 0 0
21 25 2 0 0 0 0
21 42 1 0 0 0 0
22 23 1 0 0 0 0
23 26 1 0 0 0 0
23 27 2 0 0 0 0
24 25 1 0 0 0 0
25 43 1 0 0 0 0
26 28 2 0 0 0 0
27 29 1 0 0 0 0
28 30 1 0 0 0 0
28 44 1 0 0 0 0
29 30 2 0 0 0 0
29 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1,3,5-trihydroxy-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyxanthen-9-one
4.2 InChl
InChI=1S/C19H18O11/c20-5-11-14(24)16(26)17(27)19(30-11)29-9-2-1-7(22)18-13(9)15(25)12-8(23)3-6(21)4-10(12)28-18/h1-4,11,14,16-17,19-24,26-27H,5H2/t11-,14-,16+,17-,19-/m1/s1
4.3 InChlKey
MYWLBRTZOYHDOU-FJMCMGCSSA-N
4.4 Canonical SMILES
C1=CC(=C2C(=C1O)OC3=CC(=CC(=C3C2=O)O)O)OC4C(C(C(C(O4)CO)O)O)O
4.5 lsomeric SMILES
C1=CC(=C2C(=C1O)OC3=CC(=CC(=C3C2=O)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)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 |
| 红花龙胆 |
Redflower Gentian |
Gentiana rhodantha |
| 乱搭山獐牙菜 |
Randain Swertia |
Swertia randainensis |
| 普通獐牙菜 |
Common Swertia |
Swertia swertiopsis |
| 日本獐牙菜 |
Japanese Swertia |
Swertia japonica |
| 宿根獐牙菜 |
Alpine Bog-swertia |
Swertia perennis |
| 紫色獐牙菜 |
Purple Swertia |
Swertia purpurascens |
7. 相关靶点
8. 相关疾病
