3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 49 0 1 0 0 0 0 0999 V2000
0.9431 3.2342 0.0217 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8087 2.1700 0.9336 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1815 -1.6847 0.2771 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6795 0.2380 -0.0265 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0205 -2.4227 -0.8725 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6557 1.0928 0.9454 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3244 -0.8426 -1.8819 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0909 2.4031 -0.7613 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8347 1.8551 0.4386 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3773 2.6753 -0.6394 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1259 1.3436 -0.5875 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0334 0.9632 0.2629 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6200 1.4538 -0.2865 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9628 -0.3470 -0.2482 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2694 0.0596 -0.1831 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3059 1.4136 0.6658 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1024 -1.1551 -0.3740 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4455 0.6125 0.5495 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7044 -0.9378 -0.7280 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7553 -0.7612 0.9746 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3432 -0.6718 0.0278 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7120 -2.7597 -0.0961 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1708 -2.3009 -0.2941 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8729 -1.7740 0.9283 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5567 -3.8572 0.9536 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4069 2.1354 -1.7600 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2636 1.6897 1.3479 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7162 3.2674 -1.4964 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5784 3.2647 0.2626 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9832 0.8163 -1.5387 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6518 0.7326 0.1880 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1212 2.0344 -1.0692 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1330 -0.4697 -1.1322 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4012 2.4155 1.0824 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1615 -0.5070 1.9529 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2474 1.7657 1.6165 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2333 -1.2895 -0.0602 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3633 -3.1807 -1.0492 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7486 -3.1603 -0.6572 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1849 -1.5510 -1.0898 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6609 -2.2736 1.8704 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0877 -0.6447 -0.0022 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7266 -3.4776 1.9662 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4704 -4.2398 0.9432 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2368 -4.6928 0.7635 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9075 -2.8216 -0.8772 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5423 1.9989 1.2804 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 9 1 0 0 0 0
2 13 1 0 0 0 0
2 36 1 0 0 0 0
3 19 1 0 0 0 0
3 22 1 0 0 0 0
4 15 1 0 0 0 0
4 42 1 0 0 0 0
5 17 1 0 0 0 0
5 46 1 0 0 0 0
6 18 1 0 0 0 0
6 47 1 0 0 0 0
7 19 2 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 26 1 0 0 0 0
9 12 1 0 0 0 0
9 27 1 0 0 0 0
10 11 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 13 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 14 2 0 0 0 0
12 16 1 0 0 0 0
13 15 1 0 0 0 0
13 32 1 0 0 0 0
14 17 1 0 0 0 0
14 19 1 0 0 0 0
15 20 1 0 0 0 0
15 33 1 0 0 0 0
16 18 2 0 0 0 0
16 34 1 0 0 0 0
17 21 2 0 0 0 0
18 21 1 0 0 0 0
20 24 2 0 0 0 0
20 35 1 0 0 0 0
21 37 1 0 0 0 0
22 23 1 0 0 0 0
22 25 1 0 0 0 0
22 38 1 0 0 0 0
23 24 1 0 0 0 0
23 39 1 0 0 0 0
23 40 1 0 0 0 0
24 41 1 0 0 0 0
25 43 1 0 0 0 0
25 44 1 0 0 0 0
25 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,4R,7S,8R,9Z,12S)-7,8,16,18-tetrahydroxy-12-methyl-3,13-dioxatricyclo[13.4.0.02,4]nonadeca-1(15),9,16,18-tetraen-14-one
4.2 InChl
InChI=1S/C18H22O7/c1-9-3-2-4-12(20)13(21)5-6-15-17(25-15)11-7-10(19)8-14(22)16(11)18(23)24-9/h2,4,7-9,12-13,15,17,19-22H,3,5-6H2,1H3/b4-2-/t9-,12+,13-,15+,17+/m0/s1
4.3 InChlKey
NIYNEOZUYHJSJS-DMBYBGRZSA-N
4.4 Canonical SMILES
C[C@H]1C/C=C\[C@H]([C@H](CC[C@@H]2[C@H](O2)C3=C(C(=CC(=C3)O)O)C(=O)O1)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
