3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 39 0 1 0 0 0 0 0999 V2000
0.6023 2.5701 0.3681 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6603 -0.8312 -0.1395 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2065 2.9345 -0.5230 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9988 -2.8283 0.2143 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6849 -0.6942 -0.3488 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0068 -2.7076 -0.2751 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2727 1.5633 -0.1434 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1337 0.2095 0.4426 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7055 1.8765 0.2913 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6058 -0.0515 0.2030 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5796 0.6543 0.1510 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4673 1.0318 -0.0509 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9226 2.4328 -0.1667 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0134 -0.6136 -0.0527 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1395 -1.3441 0.3049 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8354 0.8007 -0.2456 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9743 0.7631 0.2477 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8279 -1.7376 -0.2111 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5048 -1.5621 0.1185 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3511 -0.4918 -0.1603 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7859 -0.3633 0.1056 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2134 -1.6113 -0.1300 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2182 1.5598 -1.2427 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0033 0.2016 1.5345 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7259 2.2236 1.3311 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5627 3.1287 0.3858 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9093 2.7403 -1.2189 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4853 -2.1822 0.5340 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4948 1.6382 -0.4624 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4397 1.7288 0.4290 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3758 -2.7108 -0.3871 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3825 2.5797 -1.4115 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8652 -0.2594 0.1768 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2689 -3.4400 0.4120 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1130 0.1600 -0.5307 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4443 -3.4857 -0.4306 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 13 1 0 0 0 0
2 8 1 0 0 0 0
2 14 1 0 0 0 0
3 9 1 0 0 0 0
3 32 1 0 0 0 0
4 19 1 0 0 0 0
4 34 1 0 0 0 0
5 20 1 0 0 0 0
5 35 1 0 0 0 0
6 22 1 0 0 0 0
6 36 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 23 1 0 0 0 0
8 10 1 0 0 0 0
8 24 1 0 0 0 0
9 11 1 0 0 0 0
9 25 1 0 0 0 0
10 12 1 0 0 0 0
10 15 2 0 0 0 0
11 14 2 0 0 0 0
11 17 1 0 0 0 0
12 13 1 0 0 0 0
12 16 2 0 0 0 0
13 26 1 0 0 0 0
13 27 1 0 0 0 0
14 18 1 0 0 0 0
15 19 1 0 0 0 0
15 28 1 0 0 0 0
16 20 1 0 0 0 0
16 29 1 0 0 0 0
17 21 2 0 0 0 0
17 30 1 0 0 0 0
18 22 2 0 0 0 0
18 31 1 0 0 0 0
19 20 2 0 0 0 0
21 22 1 0 0 0 0
21 33 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(6aR,7S,12aS)-5,6a,7,12a-tetrahydroisochromeno[4,3-b]chromene-2,3,7,10-tetrol
4.2 InChl
InChI=1S/C16H14O6/c17-8-1-2-9-13(4-8)22-15-10-5-12(19)11(18)3-7(10)6-21-16(15)14(9)20/h1-5,14-20H,6H2/t14-,15-,16+/m0/s1
4.3 InChlKey
OPWUVOPHCMWWGJ-HRCADAONSA-N
4.4 Canonical SMILES
C1C2=CC(=C(C=C2[C@H]3[C@H](O1)[C@H](C4=C(O3)C=C(C=C4)O)O)O)O
4.5 lsomeric SMILES
-
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
