3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 42 0 1 0 0 0 0 0999 V2000
-4.2038 0.9238 -1.3938 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.0555 -1.3212 -0.1042 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3238 1.6969 -1.6276 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1283 -0.6100 2.0497 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2816 2.1686 1.7514 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3192 -1.0291 -0.3516 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6748 -0.3342 -0.3799 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3105 -1.0639 -0.5675 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7274 1.2178 -0.3376 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9043 -0.4919 0.1841 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2892 0.8962 -0.3127 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8614 1.8897 0.7431 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3894 -1.1105 0.7543 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6427 2.0364 0.4759 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6717 -2.4625 -0.0984 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7977 -2.4731 0.6252 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1890 1.6741 -0.1569 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7805 0.8275 -0.2791 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1901 -0.5858 -0.2467 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1336 -3.6629 -0.4547 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6811 1.8140 -0.2729 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1923 -0.6385 -1.3054 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0775 -1.1138 -1.6405 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7474 -0.5329 1.2687 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0159 0.9901 -1.3716 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0282 1.4224 1.7179 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2254 2.9178 0.8907 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4714 -1.1401 0.5939 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8187 2.9776 -0.0589 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2365 -3.3568 1.0668 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2810 2.7565 -0.2948 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5904 1.4154 0.8273 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3256 -3.6874 -1.5319 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3904 -4.5881 -0.1919 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0909 -3.6664 0.0730 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9353 1.3356 -2.2918 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5973 -1.1752 2.6872 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1393 1.3495 2.2542 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3712 2.8530 -0.3019 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7472 1.6156 -0.2436 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
2 10 1 0 0 0 0
2 19 1 0 0 0 0
3 9 1 0 0 0 0
3 36 1 0 0 0 0
4 13 1 0 0 0 0
4 37 1 0 0 0 0
5 14 1 0 0 0 0
5 38 1 0 0 0 0
6 19 2 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 13 1 0 0 0 0
7 22 1 0 0 0 0
8 10 1 0 0 0 0
8 15 1 0 0 0 0
8 23 1 0 0 0 0
9 12 1 0 0 0 0
9 17 1 0 0 0 0
10 11 1 0 0 0 0
10 24 1 0 0 0 0
11 14 1 0 0 0 0
11 18 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
12 27 1 0 0 0 0
13 16 1 0 0 0 0
13 28 1 0 0 0 0
14 29 1 0 0 0 0
15 16 2 0 0 0 0
15 20 1 0 0 0 0
16 30 1 0 0 0 0
17 31 1 0 0 0 0
17 32 1 0 0 0 0
18 19 1 0 0 0 0
18 21 2 0 0 0 0
20 33 1 0 0 0 0
20 34 1 0 0 0 0
20 35 1 0 0 0 0
21 39 1 0 0 0 0
21 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3aR,4R,6R,6aS,7R,9aR,9bR)-6-(chloromethyl)-4,6,7-trihydroxy-9-methyl-3-methylidene-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-2-one
4.2 InChl
InChI=1S/C15H19ClO5/c1-6-3-8(17)12-10(6)13-11(7(2)14(19)21-13)9(18)4-15(12,20)5-16/h3,8-13,17-18,20H,2,4-5H2,1H3/t8-,9-,10+,11-,12-,13-,15+/m1/s1
4.3 InChlKey
JNRJLCSYIQFLDS-DKLFCYGSSA-N
4.4 Canonical SMILES
CC1=CC(C2C1C3C(C(CC2(CCl)O)O)C(=C)C(=O)O3)O
4.5 lsomeric SMILES
CC1=C[C@H]([C@@H]2[C@H]1[C@@H]3[C@@H]([C@@H](C[C@@]2(CCl)O)O)C(=C)C(=O)O3)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
