3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 58 0 1 0 0 0 0 0999 V2000
5.4775 0.1034 0.3357 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.1117 -1.3882 -0.4389 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1600 0.3496 -0.6297 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9341 -2.2860 1.1622 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4437 -1.1651 2.4654 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5318 -2.2510 -2.0438 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2129 -0.3936 1.5573 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0358 2.0277 0.6563 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0199 0.9199 0.3906 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1171 -0.1977 0.3217 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3435 1.2148 0.9127 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7656 -0.1296 -0.4127 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2136 2.9644 -0.5907 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3128 1.4313 -0.2588 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1279 3.4523 -1.1630 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0627 2.2963 -1.4858 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6546 2.8239 1.9174 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2231 -0.7414 -0.5325 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1094 -1.2355 1.4406 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1157 4.1802 -0.3336 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5475 -2.1248 -0.1147 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8873 -0.0944 -1.4987 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7717 -2.3917 -1.0954 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5324 -0.4851 0.3826 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4301 -3.7162 -0.4829 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4017 -1.5367 -0.1908 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7250 -1.3428 -0.2442 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2034 -0.2841 -0.0261 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2535 0.4705 1.3585 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5504 1.1550 1.9890 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2151 1.7113 0.4760 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8928 0.2162 -1.4462 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7011 2.3842 -1.3853 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8581 2.0464 0.4704 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0489 4.0293 -2.0790 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6186 4.1338 -0.4573 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0176 2.6849 -1.8612 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6549 1.6925 -2.3056 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4613 3.4966 2.2268 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4601 2.1550 2.7639 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2475 3.4237 1.7632 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3157 4.7085 -1.2727 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6463 4.8970 0.3479 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0820 3.8901 0.0878 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6281 -2.2238 0.0430 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2579 -2.9359 -0.7798 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6392 0.9240 -1.7743 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6912 -0.5785 -2.0433 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1434 -4.4705 -0.8268 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5773 -4.0095 -0.7877 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4934 -3.6612 0.6066 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9348 -2.4432 -0.5552 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3509 -2.1220 -0.6675 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3455 -0.4419 -1.0990 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5185 -1.1800 0.5164 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8345 0.5515 0.2879 H 0 0 0 0 0 0 0 0 0 0 0 0
1 27 1 0 0 0 0
1 28 1 0 0 0 0
2 12 1 0 0 0 0
2 23 1 0 0 0 0
3 14 1 0 0 0 0
3 24 1 0 0 0 0
4 19 1 0 0 0 0
4 21 1 0 0 0 0
5 19 2 0 0 0 0
6 23 2 0 0 0 0
7 24 2 0 0 0 0
8 9 1 0 0 0 0
8 11 1 0 0 0 0
8 13 1 0 0 0 0
8 17 1 0 0 0 0
9 12 1 0 0 0 0
9 14 1 0 0 0 0
9 29 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 18 1 0 0 0 0
10 19 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 32 1 0 0 0 0
13 15 1 0 0 0 0
13 20 1 0 0 0 0
13 33 1 0 0 0 0
14 16 1 0 0 0 0
14 34 1 0 0 0 0
15 16 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
18 21 1 0 0 0 0
18 22 2 0 0 0 0
20 42 1 0 0 0 0
20 43 1 0 0 0 0
20 44 1 0 0 0 0
21 45 1 0 0 0 0
21 46 1 0 0 0 0
22 47 1 0 0 0 0
22 48 1 0 0 0 0
23 25 1 0 0 0 0
24 26 1 0 0 0 0
25 49 1 0 0 0 0
25 50 1 0 0 0 0
25 51 1 0 0 0 0
26 27 2 0 0 0 0
26 52 1 0 0 0 0
27 53 1 0 0 0 0
28 54 1 0 0 0 0
28 55 1 0 0 0 0
28 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2R,3R,3aR,4S,7S,7aR)-3-acetyloxy-7,7a-dimethyl-4'-methylidene-2'-oxospiro[3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-oxolane]-4-yl] (Z)-3-methylsulfanylprop-2-enoate
4.2 InChl
InChI=1S/C21H28O6S/c1-12-6-7-15(27-16(23)8-9-28-5)17-18(26-14(3)22)21(11-20(12,17)4)13(2)10-25-19(21)24/h8-9,12,15,17-18H,2,6-7,10-11H2,1,3-5H3/b9-8-/t12-,15-,17+,18+,20+,21+/m0/s1
4.3 InChlKey
LWHLMCCRIWZBQO-PDSBHGERSA-N
4.4 Canonical SMILES
CC1CCC(C2C1(CC3(C2OC(=O)C)C(=C)COC3=O)C)OC(=O)C=CSC
4.5 lsomeric SMILES
C[C@H]1CC[C@@H]([C@H]2[C@@]1(C[C@]3([C@@H]2OC(=O)C)C(=C)COC3=O)C)OC(=O)/C=C\SC
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 |
| 蜂斗菜 |
Japanese Butterbur |
Petasites japonicus |
7. 相关靶点
8. 相关疾病
