3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 61 0 1 0 0 0 0 0999 V2000
-1.2614 2.3272 -2.6227 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0794 -0.2333 0.4774 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0190 -2.0213 -0.7391 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2173 -2.1709 -1.1751 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5369 -2.2216 1.2488 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6501 -0.5480 -0.4482 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2283 -2.4620 0.9521 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4633 3.2757 -0.5318 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7475 3.2777 0.4504 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5576 1.9971 -1.4150 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8119 2.0810 1.4207 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2332 0.7903 -0.7744 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5925 0.9224 0.8311 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9602 -0.1293 0.1118 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5028 -0.1900 -0.0623 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7990 3.6415 0.1346 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8255 4.5877 1.2496 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9951 0.9316 0.9806 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7557 -1.1572 -0.4405 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6324 0.6366 -0.8865 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1996 -1.2779 0.5083 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7270 -0.0946 0.4246 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1236 -1.1116 -0.2679 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2984 -0.4471 -0.3150 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5812 -1.4057 0.3836 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2579 -1.4593 -0.2605 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6718 -2.3083 -2.5199 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4314 -1.9800 2.6467 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4489 0.0686 0.5599 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9599 -3.3193 0.0786 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2682 4.1022 -1.2331 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6497 3.2668 -0.1788 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4471 1.7239 -1.7571 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1840 1.7670 1.7505 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3224 2.3739 2.3489 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7699 4.6542 0.5490 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6161 3.6318 -0.5942 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0534 2.9568 0.9489 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7877 4.6614 1.7687 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7417 5.4569 0.5889 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0376 4.6485 2.0073 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4936 1.7329 1.5176 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2221 1.3763 -1.4246 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2972 1.5274 -3.1752 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9081 -1.2602 -1.1201 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7482 -2.1927 0.3899 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9533 -1.3450 -2.9592 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8506 -2.7247 -3.1108 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5098 -3.0094 -2.5651 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2019 -2.7584 3.0813 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4169 -2.0306 3.1202 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0275 -1.0072 2.8487 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2356 -0.3667 1.5412 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5006 -0.1090 0.3196 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2718 1.1486 0.5814 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8878 -4.3384 0.4698 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5563 -3.3159 -0.9400 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0158 -3.0349 0.0712 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 44 1 0 0 0 0
2 22 1 0 0 0 0
2 26 1 0 0 0 0
3 23 1 0 0 0 0
3 26 1 0 0 0 0
4 19 1 0 0 0 0
4 27 1 0 0 0 0
5 21 1 0 0 0 0
5 28 1 0 0 0 0
6 24 1 0 0 0 0
6 29 1 0 0 0 0
7 25 1 0 0 0 0
7 30 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 16 1 0 0 0 0
8 31 1 0 0 0 0
9 11 1 0 0 0 0
9 17 1 0 0 0 0
9 32 1 0 0 0 0
10 12 1 0 0 0 0
10 33 1 0 0 0 0
11 13 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 15 1 0 0 0 0
12 20 2 0 0 0 0
13 14 1 0 0 0 0
13 18 2 0 0 0 0
14 15 1 0 0 0 0
14 19 2 0 0 0 0
15 21 2 0 0 0 0
16 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 22 1 0 0 0 0
18 42 1 0 0 0 0
19 23 1 0 0 0 0
20 24 1 0 0 0 0
20 43 1 0 0 0 0
21 25 1 0 0 0 0
22 23 2 0 0 0 0
24 25 2 0 0 0 0
26 45 1 0 0 0 0
26 46 1 0 0 0 0
27 47 1 0 0 0 0
27 48 1 0 0 0 0
27 49 1 0 0 0 0
28 50 1 0 0 0 0
28 51 1 0 0 0 0
28 52 1 0 0 0 0
29 53 1 0 0 0 0
29 54 1 0 0 0 0
29 55 1 0 0 0 0
30 56 1 0 0 0 0
30 57 1 0 0 0 0
30 58 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(8S,9S,10S)-3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-8-ol
4.2 InChl
InChI=1S/C23H28O7/c1-11-7-13-8-16-21(30-10-29-16)22(27-5)17(13)18-14(19(24)12(11)2)9-15(25-3)20(26-4)23(18)28-6/h8-9,11-12,19,24H,7,10H2,1-6H3/t11-,12-,19-/m0/s1
4.3 InChlKey
GWDFJIBHVSYXQL-ZKTNFTSUSA-N
4.4 Canonical SMILES
CC1CC2=CC3=C(C(=C2C4=C(C(=C(C=C4C(C1C)O)OC)OC)OC)OC)OCO3
4.5 lsomeric SMILES
C[C@H]1CC2=CC3=C(C(=C2C4=C(C(=C(C=C4[C@H]([C@H]1C)O)OC)OC)OC)OC)OCO3
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 |
| 思茅藤 |
- |
- |
| 五味子 |
Chinese Magnoliavine Equivalent plant: Schisandra |
Schisandra chinensis |
7. 相关靶点
8. 相关疾病
