3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 44 0 1 0 0 0 0 0999 V2000
-3.7916 0.3557 -1.2456 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9699 -1.6830 -0.0076 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2306 2.8170 1.1552 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6015 0.2384 0.2857 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7264 -3.6296 -0.3622 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0856 0.5824 -1.9385 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8106 -0.3795 0.7262 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0146 0.3764 0.9899 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7391 1.7521 0.3630 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6485 -0.3304 1.0584 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7812 0.4023 0.0296 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2186 1.8477 0.2128 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0129 -0.2629 0.0279 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4763 1.7260 -0.9740 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7273 -1.8364 0.8453 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6762 -2.2072 -0.2859 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4324 0.3533 -0.7902 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8494 0.1612 -0.3903 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8610 0.2396 -1.3477 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1691 -0.0986 0.9423 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1919 0.0579 -0.9724 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5002 -0.2804 1.3176 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5116 -0.2022 0.3602 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4447 0.4247 1.9970 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2056 -0.1598 2.0504 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0340 0.0558 -0.9803 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7585 2.2831 1.1096 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9073 2.4829 -0.6235 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0309 0.0100 0.3325 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4161 2.2892 -0.9332 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8862 2.1233 -1.8054 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7333 -2.2651 0.6710 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0962 -2.2959 1.7726 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3152 -1.8355 -1.2513 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0106 3.6491 0.7022 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0064 -3.8572 -1.2651 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6329 0.4410 -2.3909 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4133 -0.1681 1.7195 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9756 0.1199 -1.7226 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7366 -0.4825 2.3589 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8478 -0.5495 1.6832 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 14 1 0 0 0 0
2 13 1 0 0 0 0
2 16 1 0 0 0 0
3 9 1 0 0 0 0
3 35 1 0 0 0 0
4 11 1 0 0 0 0
4 17 1 0 0 0 0
5 16 1 0 0 0 0
5 36 1 0 0 0 0
6 17 2 0 0 0 0
7 23 1 0 0 0 0
7 41 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 13 1 0 0 0 0
8 24 1 0 0 0 0
9 12 1 0 0 0 0
9 14 1 0 0 0 0
10 11 1 0 0 0 0
10 15 1 0 0 0 0
10 25 1 0 0 0 0
11 12 1 0 0 0 0
11 26 1 0 0 0 0
12 27 1 0 0 0 0
12 28 1 0 0 0 0
13 29 1 0 0 0 0
14 30 1 0 0 0 0
14 31 1 0 0 0 0
15 16 1 0 0 0 0
15 32 1 0 0 0 0
15 33 1 0 0 0 0
16 34 1 0 0 0 0
17 18 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
19 21 1 0 0 0 0
19 37 1 0 0 0 0
20 22 2 0 0 0 0
20 38 1 0 0 0 0
21 23 2 0 0 0 0
21 39 1 0 0 0 0
22 23 1 0 0 0 0
22 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1S,4S,6R,7R,9S,11S)-4,9-dihydroxy-2,10-dioxatricyclo[5.3.1.04,11]undecan-6-yl] 4-hydroxybenzoate
4.2 InChl
InChI=1S/C16H18O7/c17-9-3-1-8(2-4-9)14(19)22-11-6-16(20)7-21-15-13(16)10(11)5-12(18)23-15/h1-4,10-13,15,17-18,20H,5-7H2/t10-,11+,12-,13+,15-,16+/m0/s1
4.3 InChlKey
ZGEFAWWFLHUTII-ZNOBHYIQSA-N
4.4 Canonical SMILES
C1C2C(CC3(C2C(OC3)OC1O)O)OC(=O)C4=CC=C(C=C4)O
4.5 lsomeric SMILES
C1[C@H]2[C@@H](C[C@@]3([C@H]2[C@@H](OC3)O[C@@H]1O)O)OC(=O)C4=CC=C(C=C4)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
