3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 38 0 1 0 0 0 0 0999 V2000
1.7064 1.3125 -0.1145 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9850 1.3764 -0.3718 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8947 0.2651 -0.7760 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4207 -0.9473 0.2069 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6932 0.3049 -0.2649 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5697 0.6108 0.5553 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7871 -0.7489 -0.4422 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7273 -2.2555 -0.1478 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7148 -0.3096 0.1666 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5531 -2.4716 0.6649 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7469 -1.6565 0.2052 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1431 1.9908 0.3206 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9403 0.7477 -0.3085 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9048 -1.5025 0.2575 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8149 0.5833 -0.3148 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3893 1.9810 -0.1626 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9296 -2.5149 -0.1668 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4087 3.2343 0.6930 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5516 -0.8984 1.2988 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4475 0.2522 -1.3355 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3652 0.5190 1.6303 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7627 -0.9954 -1.5102 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4073 -3.0875 0.0721 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5124 -2.3040 -1.2225 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3743 -2.2853 1.7316 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7992 -3.5395 0.5945 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9840 -1.2162 1.3121 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7462 -2.5838 0.2062 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8699 -1.2816 -0.2112 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0136 2.8297 -0.3883 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8542 -1.9652 -0.3366 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1442 -3.2250 0.6400 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7057 -3.0847 -1.0748 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0314 3.1351 1.6902 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0764 4.1025 0.7144 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3867 3.4514 -0.0250 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 13 1 0 0 0 0
2 13 2 0 0 0 0
3 15 2 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
4 8 1 0 0 0 0
4 19 1 0 0 0 0
5 6 1 0 0 0 0
5 20 1 0 0 0 0
6 9 1 0 0 0 0
6 12 1 0 0 0 0
6 21 1 0 0 0 0
7 13 1 0 0 0 0
7 14 1 0 0 0 0
7 22 1 0 0 0 0
8 10 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
9 11 2 0 0 0 0
9 15 1 0 0 0 0
10 11 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
11 17 1 0 0 0 0
12 16 2 0 0 0 0
12 18 1 0 0 0 0
14 27 1 0 0 0 0
14 28 1 0 0 0 0
14 29 1 0 0 0 0
15 16 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
17 33 1 0 0 0 0
18 34 1 0 0 0 0
18 35 1 0 0 0 0
18 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S,3aS,9aS,9bS)-3,6,9-trimethyl-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-2,7-dione
4.2 InChl
InChI=1S/C15H18O3/c1-7-4-5-10-9(3)15(17)18-14(10)13-8(2)6-11(16)12(7)13/h6,9-10,13-14H,4-5H2,1-3H3/t9-,10-,13-,14-/m0/s1
4.3 InChlKey
BJPSSVHNEGMBDQ-NUZBWSBOSA-N
4.4 Canonical SMILES
CC1C2CCC(=C3C(C2OC1=O)C(=CC3=O)C)C
4.5 lsomeric SMILES
C[C@H]1[C@@H]2CCC(=C3[C@@H]([C@H]2OC1=O)C(=CC3=O)C)C
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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 攀援鱼藤 |
Climbing Jewelvine |
Derris scandens |
7. 相关靶点
8. 相关疾病
