3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 55 0 1 0 0 0 0 0999 V2000
-1.6788 -2.6754 0.0959 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3244 3.0299 -1.4723 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5827 -1.7164 1.3596 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2508 2.4612 1.0845 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3914 2.4909 0.5465 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4917 -2.0333 1.3561 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2969 1.4846 2.0823 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2793 -0.6309 -0.9658 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3080 0.5245 -1.3440 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1936 0.4287 -0.7830 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6814 -2.0068 -0.7093 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9857 -0.3691 0.3706 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6535 -1.0841 -0.7440 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1194 1.8716 -1.2674 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6774 -2.0357 -0.0238 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9103 0.8464 0.3092 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0409 2.0844 -0.0399 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4333 1.0700 0.6076 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3088 -0.8279 -2.1357 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5227 -1.7488 0.6734 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1214 1.1503 -1.8244 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0405 -1.2653 -0.1443 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6777 1.0539 1.6200 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7998 0.7681 1.2122 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5559 -0.4195 0.7579 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8333 -2.4511 -0.6220 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1422 0.3939 -2.4263 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5905 -2.5655 -1.6498 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2594 -0.1989 1.1695 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7088 -1.4176 -1.7915 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7908 1.8612 -2.1351 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0367 -3.0716 -0.0645 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6656 0.7137 -0.4729 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6962 2.9413 -0.2373 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6922 0.7338 1.3325 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7874 -1.1237 -3.0544 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8781 0.0730 -2.3736 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0406 -1.6140 -1.9180 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8619 2.2029 -1.9570 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0498 0.6740 -2.8094 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1770 1.1256 -1.5368 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0234 1.0128 2.4966 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4488 0.2878 1.7455 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1865 2.0239 1.6195 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5445 -0.5651 1.1797 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9151 3.8021 -1.4789 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4143 -1.9799 1.7877 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1403 1.7148 1.6909 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3270 -3.3866 -0.3665 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9597 -2.4088 -1.7087 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8330 -2.4853 -0.1757 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3714 2.8255 1.4596 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 20 1 0 0 0 0
2 14 1 0 0 0 0
2 46 1 0 0 0 0
3 15 1 0 0 0 0
3 47 1 0 0 0 0
4 17 1 0 0 0 0
4 48 1 0 0 0 0
5 18 1 0 0 0 0
5 52 1 0 0 0 0
6 20 2 0 0 0 0
7 24 2 0 0 0 0
8 9 1 0 0 0 0
8 11 1 0 0 0 0
8 12 1 0 0 0 0
8 19 1 0 0 0 0
9 10 1 0 0 0 0
9 14 1 0 0 0 0
9 27 1 0 0 0 0
10 13 1 0 0 0 0
10 18 1 0 0 0 0
10 21 1 0 0 0 0
11 15 1 0 0 0 0
11 28 1 0 0 0 0
12 16 1 0 0 0 0
12 20 1 0 0 0 0
12 29 1 0 0 0 0
13 15 1 0 0 0 0
13 22 1 0 0 0 0
13 30 1 0 0 0 0
14 17 1 0 0 0 0
14 31 1 0 0 0 0
15 32 1 0 0 0 0
16 17 1 0 0 0 0
16 23 1 0 0 0 0
16 33 1 0 0 0 0
17 34 1 0 0 0 0
18 24 1 0 0 0 0
18 35 1 0 0 0 0
19 36 1 0 0 0 0
19 37 1 0 0 0 0
19 38 1 0 0 0 0
21 39 1 0 0 0 0
21 40 1 0 0 0 0
21 41 1 0 0 0 0
22 25 2 0 0 0 0
22 26 1 0 0 0 0
23 42 1 0 0 0 0
23 43 1 0 0 0 0
23 44 1 0 0 0 0
24 25 1 0 0 0 0
25 45 1 0 0 0 0
26 49 1 0 0 0 0
26 50 1 0 0 0 0
26 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,2S,3S,7R,8R,9S,12R,13R,14R,15S,16R)-3,8,14,15-tetrahydroxy-2,6,13,16-tetramethyl-10-oxatetracyclo[7.6.1.02,7.012,16]hexadec-5-ene-4,11-dione
4.2 InChl
InChI=1S/C19H26O7/c1-6-5-8(20)15(24)18(3)9(6)12(22)16-19(4)10(17(25)26-16)7(2)11(21)13(23)14(18)19/h5,7,9-16,21-24H,1-4H3/t7-,9+,10+,11-,12-,13-,14+,15-,16-,18+,19+/m1/s1
4.3 InChlKey
KBBRVTNGCNCUCX-QHAOAFGTSA-N
4.4 Canonical SMILES
C[C@H]1[C@H]([C@H]([C@@H]2[C@@]3([C@@H]1C(=O)O[C@@H]3[C@@H]([C@H]4[C@@]2([C@@H](C(=O)C=C4C)O)C)O)C)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
