3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
60 62 0 1 0 0 0 0 0999 V2000
1.3361 -2.4567 -2.4871 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4083 2.2126 1.1955 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2388 2.0445 -1.2807 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6020 0.5438 -0.2960 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1050 2.4827 0.9863 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9493 2.0003 -1.0369 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1889 -0.0233 0.3832 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4680 -3.3403 -0.3961 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7824 -3.3246 0.5353 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5820 -2.0927 -1.3202 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8998 -2.0973 1.4615 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2178 -0.8551 -0.6977 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6613 -0.9661 0.8010 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7797 -3.6626 0.3369 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8784 -4.6083 1.3743 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4486 0.1380 -0.0461 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0180 0.0603 0.0790 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6178 -0.6847 -0.7650 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1096 1.2548 0.5110 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0671 -0.9748 0.8879 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8130 1.0532 -0.5298 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2480 0.4273 -0.2080 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4931 1.3985 0.4314 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2043 1.0324 -0.4311 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8319 0.0175 0.2790 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2571 2.0163 2.5964 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0789 1.7845 -2.6703 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1215 1.2251 -1.4364 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0640 2.2309 2.0111 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2467 3.1637 -0.2684 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3108 -4.1978 -1.0686 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6580 -3.3457 -0.1301 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4085 -1.8333 -1.7111 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0783 -1.7635 1.8238 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4481 -2.3649 2.3756 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9926 -2.9446 1.1342 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7463 -4.6593 0.7880 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6254 -3.6690 -0.3586 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8602 -4.6768 1.8561 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7579 -5.4979 0.7474 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1217 -4.6340 2.1651 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2364 -1.4344 -1.2549 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5692 -1.7710 1.4343 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8514 -3.1670 -2.9410 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5616 0.7106 -0.1349 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2140 2.1539 3.1085 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1432 1.0226 2.8201 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4464 2.7647 2.9720 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4971 0.8728 -2.8380 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5403 2.6255 -3.1157 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0537 1.6985 -3.1602 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7529 2.2552 -1.4716 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8487 0.6966 -2.3554 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2117 1.2466 -1.3552 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0724 2.2278 1.5883 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8691 1.2913 2.5400 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0040 3.0481 2.7359 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3261 3.6934 -0.0032 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8008 2.9004 0.6380 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8677 3.8265 -0.8771 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 19 1 0 0 0 0
2 26 1 0 0 0 0
3 21 1 0 0 0 0
3 27 1 0 0 0 0
4 22 1 0 0 0 0
4 28 1 0 0 0 0
5 23 1 0 0 0 0
5 29 1 0 0 0 0
6 24 1 0 0 0 0
6 30 1 0 0 0 0
7 25 1 0 0 0 0
7 45 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 14 1 0 0 0 0
8 31 1 0 0 0 0
9 11 1 0 0 0 0
9 15 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 16 1 0 0 0 0
12 18 2 0 0 0 0
13 17 1 0 0 0 0
13 20 2 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
16 17 1 0 0 0 0
16 19 2 0 0 0 0
17 21 2 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 25 1 0 0 0 0
20 43 1 0 0 0 0
21 24 1 0 0 0 0
22 23 2 0 0 0 0
24 25 2 0 0 0 0
26 46 1 0 0 0 0
26 47 1 0 0 0 0
26 48 1 0 0 0 0
27 49 1 0 0 0 0
27 50 1 0 0 0 0
27 51 1 0 0 0 0
28 52 1 0 0 0 0
28 53 1 0 0 0 0
28 54 1 0 0 0 0
29 55 1 0 0 0 0
29 56 1 0 0 0 0
29 57 1 0 0 0 0
30 58 1 0 0 0 0
30 59 1 0 0 0 0
30 60 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(9S,10S,11S)-3,4,14,15,16-pentamethoxy-9,10-dimethyltricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaene-5,11-diol
4.2 InChl
InChI=1S/C23H30O7/c1-11-8-13-9-15(24)20(27-4)22(29-6)17(13)18-14(19(25)12(11)2)10-16(26-3)21(28-5)23(18)30-7/h9-12,19,24-25H,8H2,1-7H3/t11-,12-,19-/m0/s1
4.3 InChlKey
FNANNZAGLCKFOL-ZKTNFTSUSA-N
4.4 Canonical SMILES
CC1CC2=CC(=C(C(=C2C3=C(C(=C(C=C3C(C1C)O)OC)OC)OC)OC)OC)O
4.5 lsomeric SMILES
C[C@H]1CC2=CC(=C(C(=C2C3=C(C(=C(C=C3[C@H]([C@H]1C)O)OC)OC)OC)OC)OC)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 |
| 北五味子 |
Schisandrae Chinensis Fructus |
- |
| 五味子 |
Chinese Magnoliavine Equivalent plant: Schisandra |
Schisandra chinensis |
7. 相关靶点
8. 相关疾病
