3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 43 0 1 0 0 0 0 0999 V2000
-1.5519 0.4830 -0.4513 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4337 -1.5515 -0.2186 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2084 -1.3237 0.0318 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9689 1.5413 0.3342 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7547 -2.6673 0.9554 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1784 3.2154 -0.4912 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2097 -2.0287 -1.1795 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4445 2.4260 1.2355 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0166 -0.6688 0.4692 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9536 0.7005 -0.2077 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8030 -1.5233 0.1032 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5865 1.3523 0.0124 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5003 -0.7423 0.2759 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4582 2.6674 -0.7498 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8158 -0.8911 -0.0920 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9065 -1.7908 -0.6527 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2794 -1.1534 -0.5369 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2952 0.1681 -1.2597 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6694 -1.0291 0.9116 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6660 1.3259 -0.7016 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0440 0.1153 1.4942 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0837 1.3745 0.7174 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1028 -0.5623 1.5576 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1580 0.5763 -1.2792 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8969 -1.8966 -0.9234 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4184 1.5596 1.0781 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3107 -0.5387 1.3387 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2111 3.3955 -0.4357 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5397 2.5030 -1.8294 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9914 -0.6743 0.9675 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7824 0.0531 -0.6442 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8785 -2.7662 -0.1463 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6775 -2.0327 -1.7005 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9583 -0.7496 0.2645 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0815 2.2971 -0.2663 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6731 -2.3565 1.8733 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0071 0.1714 -2.3087 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6637 -1.9343 1.5150 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1153 4.0469 -0.9914 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1767 -2.8925 -0.7332 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6734 2.2497 -1.2680 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3280 0.1510 2.5394 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 13 1 0 0 0 0
2 13 1 0 0 0 0
2 15 1 0 0 0 0
3 9 1 0 0 0 0
3 34 1 0 0 0 0
4 10 1 0 0 0 0
4 35 1 0 0 0 0
5 11 1 0 0 0 0
5 36 1 0 0 0 0
6 14 1 0 0 0 0
6 39 1 0 0 0 0
7 17 1 0 0 0 0
7 40 1 0 0 0 0
8 22 2 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 23 1 0 0 0 0
10 12 1 0 0 0 0
10 24 1 0 0 0 0
11 13 1 0 0 0 0
11 25 1 0 0 0 0
12 14 1 0 0 0 0
12 26 1 0 0 0 0
13 27 1 0 0 0 0
14 28 1 0 0 0 0
14 29 1 0 0 0 0
15 16 1 0 0 0 0
15 30 1 0 0 0 0
15 31 1 0 0 0 0
16 17 1 0 0 0 0
16 32 1 0 0 0 0
16 33 1 0 0 0 0
17 18 1 0 0 0 0
17 19 1 0 0 0 0
18 20 2 0 0 0 0
18 37 1 0 0 0 0
19 21 2 0 0 0 0
19 38 1 0 0 0 0
20 22 1 0 0 0 0
20 41 1 0 0 0 0
21 22 1 0 0 0 0
21 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-hydroxy-4-[2-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]cyclohexa-2,5-dien-1-one
4.2 InChl
InChI=1S/C14H20O8/c15-7-9-10(17)11(18)12(19)13(22-9)21-6-5-14(20)3-1-8(16)2-4-14/h1-4,9-13,15,17-20H,5-7H2/t9-,10-,11+,12-,13-/m0/s1
4.3 InChlKey
VTVARPTUBCBNJX-WJTVCTBASA-N
4.4 Canonical SMILES
C1=CC(C=CC1=O)(CCOC2C(C(C(C(O2)CO)O)O)O)O
4.5 lsomeric SMILES
C1=CC(C=CC1=O)(CCO[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)CO)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
