3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 43 0 1 0 0 0 0 0999 V2000
-4.3395 -0.2598 0.0423 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.1070 1.7316 0.0703 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3229 2.2848 -0.0686 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2183 -1.2223 -0.9395 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7225 1.1214 -0.1969 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3527 -0.8264 1.3804 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9749 0.6587 -0.5178 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6623 0.5270 0.2709 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2697 -0.5852 -0.1990 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7115 -0.6550 -0.8692 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6414 -0.0366 0.1934 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0197 -1.9356 0.4635 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1451 -0.1778 -1.1626 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0585 1.4855 0.1585 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5505 -1.7748 0.1482 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4226 0.9568 -0.1853 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3015 -2.6128 -0.0185 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4415 1.4465 0.0393 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7652 -0.5555 -0.6883 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8883 2.5272 0.9832 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4459 -2.0978 1.0957 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7572 1.1739 -1.4663 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8603 0.4473 1.3482 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2205 -0.6820 -1.2925 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3154 -1.0395 -1.8199 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8316 -0.2256 1.2571 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0635 -1.8146 1.5539 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8130 -2.6224 0.2683 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1888 0.2159 -2.1873 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8953 -0.9727 -1.0998 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0543 1.7208 -0.6500 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9264 0.5870 0.7132 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1938 -2.8939 -1.0740 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4061 -3.5631 0.5215 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6795 -1.6405 -0.8077 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7645 -0.0916 -1.6801 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9062 2.9047 1.2403 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7428 3.0336 1.4205 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3699 -1.5524 1.2361 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2720 -2.9304 1.7702 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0966 -2.1914 -0.8037 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 5 2 0 0 0 0
1 6 2 0 0 0 0
1 19 1 0 0 0 0
2 8 1 0 0 0 0
2 18 1 0 0 0 0
3 18 2 0 0 0 0
4 41 1 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 14 1 0 0 0 0
7 22 1 0 0 0 0
8 9 1 0 0 0 0
8 23 1 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
9 24 1 0 0 0 0
10 13 1 0 0 0 0
10 15 1 0 0 0 0
10 25 1 0 0 0 0
11 18 1 0 0 0 0
11 19 1 0 0 0 0
11 26 1 0 0 0 0
12 17 1 0 0 0 0
12 27 1 0 0 0 0
12 28 1 0 0 0 0
13 16 1 0 0 0 0
13 29 1 0 0 0 0
13 30 1 0 0 0 0
14 16 1 0 0 0 0
14 20 2 0 0 0 0
15 17 1 0 0 0 0
15 21 2 0 0 0 0
16 31 1 0 0 0 0
16 32 1 0 0 0 0
17 33 1 0 0 0 0
17 34 1 0 0 0 0
19 35 1 0 0 0 0
19 36 1 0 0 0 0
20 37 1 0 0 0 0
20 38 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
[(3S,3aS,6aR,9aR,9bS)-6,9-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-3-yl]methanesulfonic acid
4.2 InChl
InChI=1S/C15H20O5S/c1-8-3-6-11-12(7-21(17,18)19)15(16)20-14(11)13-9(2)4-5-10(8)13/h10-14H,1-7H2,(H,17,18,19)/t10-,11-,12-,13-,14-/m0/s1
4.3 InChlKey
IDSMFDGIKYVJPL-PEDHHIEDSA-N
4.4 Canonical SMILES
C=C1CCC2C(C(=O)OC2C3C1CCC3=C)CS(=O)(=O)O
4.5 lsomeric SMILES
C=C1CC[C@H]2[C@@H](C(=O)O[C@@H]2[C@@H]3[C@H]1CCC3=C)CS(=O)(=O)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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 川木香 |
Common Vladimiria |
Vladimiria souliei [Syn. Jurinea souliei] |
7. 相关靶点
8. 相关疾病
