3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
73 76 0 1 0 0 0 0 0999 V2000
-2.0118 3.5624 0.8087 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7452 1.7184 -0.8098 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0991 -2.3263 1.1489 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4203 -2.3299 -0.3889 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0065 0.2785 -1.5629 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4790 -2.0241 -0.1250 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7608 -2.8330 0.9056 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6067 -1.1760 2.9520 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0960 0.5995 -2.7139 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6445 3.2555 0.5084 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1023 2.9204 1.8461 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6003 2.1403 -0.5847 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3783 1.6187 2.5297 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5779 0.9793 -0.4109 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0355 4.5369 -0.1103 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4105 0.4103 2.0730 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0225 4.0575 2.8817 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3032 -0.1958 0.3247 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0298 -0.4253 1.0276 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8387 1.1073 -1.0354 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2989 -1.1948 0.4013 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6397 0.1402 2.7051 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7792 -1.5182 0.6545 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8053 0.1077 -0.9449 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5347 -1.0463 -0.2258 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9925 -1.7754 1.2930 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4232 -0.9449 2.3193 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9482 0.9518 -1.9134 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3807 0.5800 -2.0326 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5096 -2.2746 2.5098 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2204 -3.7066 -0.0902 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1162 -0.1857 -2.9073 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1355 -3.3108 -0.6345 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7110 -0.6172 -2.6339 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3372 1.4434 -1.5388 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0710 -2.5395 0.4261 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0568 -0.9666 -2.7461 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6830 1.0940 -1.6511 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0427 -0.1111 -2.2549 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1738 2.8290 1.6200 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9108 2.6319 -1.5199 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2371 1.6876 3.6177 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4550 1.4562 2.4229 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2241 5.4184 0.5104 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5068 4.7671 -1.0735 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0425 4.4367 -0.2716 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5132 3.8015 3.8031 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0674 4.2503 3.1453 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4218 4.9886 2.5201 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4240 2.7987 1.2421 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0714 2.0080 -1.6015 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9825 0.7937 3.5052 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7410 -0.4952 3.6334 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5978 -2.1828 2.5805 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2091 -3.2087 2.9924 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0321 -1.4432 3.0372 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0785 -3.8986 0.9792 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0719 -4.2859 -0.4591 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6721 -4.0462 -0.6243 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1318 0.0171 -3.2579 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4101 0.3445 -3.5543 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9368 -1.2640 -2.9599 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8136 -3.9635 0.1817 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0340 -3.7464 -1.0813 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3611 -3.2588 -1.4080 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9523 -1.2939 -3.0153 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0842 2.3923 -1.0755 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2309 -3.1027 -0.4974 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8045 -2.8767 1.1643 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2209 -1.4754 0.2245 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3368 -1.9060 -3.2138 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4511 1.7607 -1.2703 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0904 -0.3836 -2.3413 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 50 1 0 0 0 0
2 12 1 0 0 0 0
2 28 1 0 0 0 0
3 21 1 0 0 0 0
3 30 1 0 0 0 0
4 23 1 0 0 0 0
4 31 1 0 0 0 0
5 24 1 0 0 0 0
5 32 1 0 0 0 0
6 25 1 0 0 0 0
6 33 1 0 0 0 0
7 26 1 0 0 0 0
7 36 1 0 0 0 0
8 27 1 0 0 0 0
8 53 1 0 0 0 0
9 28 2 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 15 1 0 0 0 0
11 13 1 0 0 0 0
11 17 1 0 0 0 0
11 40 1 0 0 0 0
12 14 1 0 0 0 0
12 41 1 0 0 0 0
13 16 1 0 0 0 0
13 42 1 0 0 0 0
13 43 1 0 0 0 0
14 18 1 0 0 0 0
14 20 2 0 0 0 0
15 44 1 0 0 0 0
15 45 1 0 0 0 0
15 46 1 0 0 0 0
16 19 1 0 0 0 0
16 22 2 0 0 0 0
17 47 1 0 0 0 0
17 48 1 0 0 0 0
17 49 1 0 0 0 0
18 19 1 0 0 0 0
18 21 2 0 0 0 0
19 23 2 0 0 0 0
20 24 1 0 0 0 0
20 51 1 0 0 0 0
21 25 1 0 0 0 0
22 27 1 0 0 0 0
22 52 1 0 0 0 0
23 26 1 0 0 0 0
24 25 2 0 0 0 0
26 27 2 0 0 0 0
28 29 1 0 0 0 0
29 34 2 0 0 0 0
29 35 1 0 0 0 0
30 54 1 0 0 0 0
30 55 1 0 0 0 0
30 56 1 0 0 0 0
31 57 1 0 0 0 0
31 58 1 0 0 0 0
31 59 1 0 0 0 0
32 60 1 0 0 0 0
32 61 1 0 0 0 0
32 62 1 0 0 0 0
33 63 1 0 0 0 0
33 64 1 0 0 0 0
33 65 1 0 0 0 0
34 37 1 0 0 0 0
34 66 1 0 0 0 0
35 38 2 0 0 0 0
35 67 1 0 0 0 0
36 68 1 0 0 0 0
36 69 1 0 0 0 0
36 70 1 0 0 0 0
37 39 2 0 0 0 0
37 71 1 0 0 0 0
38 39 1 0 0 0 0
38 72 1 0 0 0 0
39 73 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(8S,9S,10S)-9,14-dihydroxy-3,4,5,15,16-pentamethoxy-9,10-dimethyl-8-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaenyl] benzoate
4.2 InChl
InChI=1S/C30H34O9/c1-16-13-18-14-20(31)24(35-4)26(37-6)22(18)23-19(15-21(34-3)25(36-5)27(23)38-7)28(30(16,2)33)39-29(32)17-11-9-8-10-12-17/h8-12,14-16,28,31,33H,13H2,1-7H3/t16-,28-,30-/m0/s1
4.3 InChlKey
ZNXDFTKQSCEJGE-DSASHONVSA-N
4.4 Canonical SMILES
CC1CC2=CC(=C(C(=C2C3=C(C(=C(C=C3C(C1(C)O)OC(=O)C4=CC=CC=C4)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@@]1(C)O)OC(=O)C4=CC=CC=C4)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 |
华中五味子 |
Orange Magnoliavine |
Schisandra sphenanthera |
五味子 |
Chinese Magnoliavine Equivalent plant: Schisandra |
Schisandra chinensis |
7. 相关靶点
8. 相关疾病