3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
76 79 0 1 0 0 0 0 0999 V2000
-2.6759 -0.6790 -2.6579 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8215 -0.8535 -0.4274 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9684 -2.9199 1.6908 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8939 -1.7075 3.4727 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9218 0.2864 3.0363 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6788 2.6440 1.3483 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5259 4.1033 -0.3302 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1195 4.6410 0.9211 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3237 -2.5739 1.0195 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9915 0.9921 -4.0987 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3518 -1.3714 -2.4936 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0983 -0.8605 -2.2025 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4837 -0.4971 -1.8774 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4277 -0.6700 -0.6965 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8202 -0.7664 -0.4134 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0529 0.7322 -0.2325 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5361 -2.8705 -2.2059 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1430 -1.7223 -2.9325 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1876 -0.0465 0.6452 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1849 1.0038 0.3912 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7788 -1.7547 -0.0936 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5266 -0.3377 1.9862 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9435 1.7999 -0.4724 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4739 2.3295 0.7775 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0759 -2.0019 1.2301 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4657 -1.3126 2.2432 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6361 3.1025 -0.0827 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4275 3.3671 0.5459 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1264 -1.8454 0.4537 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7913 0.1383 -3.7402 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8499 -2.7261 3.1149 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6084 -1.9105 0.6357 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0741 -0.1626 -4.4543 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2541 -0.3248 3.5625 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7277 3.0208 0.4638 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4064 4.7834 -1.5783 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5171 5.0442 2.2296 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3201 -0.6838 1.1243 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1894 -3.0797 0.3091 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5170 -4.3102 -0.2119 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4639 -1.2896 -3.5854 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1645 0.1239 -2.6899 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2021 0.5593 -1.9565 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8494 -1.3995 -0.1263 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3176 -3.1199 -1.1635 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5587 -3.1898 -2.4323 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1205 -3.4786 -2.8361 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2686 -2.6987 -2.4544 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8574 -1.8840 -3.9774 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1191 -1.2248 -2.9396 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2809 -2.3262 -0.8682 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8906 1.6149 -0.9760 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5425 -3.6728 3.5737 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8308 -2.4432 3.5139 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0711 -1.1992 -4.8005 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1680 0.4947 -5.3235 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9210 0.0189 -3.7878 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0223 -1.3122 3.9741 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0274 -0.4130 2.7936 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6361 0.3077 4.3685 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6419 3.1445 1.0508 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9041 2.2516 -0.2944 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4960 3.9739 -0.0218 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4262 5.2631 -1.6636 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1788 5.5560 -1.6227 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5583 4.0880 -2.4098 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1917 6.0766 2.3836 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6062 5.0020 2.3313 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0447 4.4118 2.9880 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2199 0.1339 0.4036 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8991 -0.3583 2.0809 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3883 -0.8713 1.2741 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2680 -3.1627 0.4303 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0996 -4.7098 -1.0488 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5044 -4.1446 -0.5863 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4826 -5.0754 0.5695 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 30 1 0 0 0 0
2 14 1 0 0 0 0
2 29 1 0 0 0 0
3 25 1 0 0 0 0
3 31 1 0 0 0 0
4 26 1 0 0 0 0
4 31 1 0 0 0 0
5 22 1 0 0 0 0
5 34 1 0 0 0 0
6 24 1 0 0 0 0
6 35 1 0 0 0 0
7 27 1 0 0 0 0
7 36 1 0 0 0 0
8 28 1 0 0 0 0
8 37 1 0 0 0 0
9 29 2 0 0 0 0
10 30 2 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 17 1 0 0 0 0
11 41 1 0 0 0 0
12 14 1 0 0 0 0
12 18 1 0 0 0 0
12 42 1 0 0 0 0
13 15 1 0 0 0 0
13 43 1 0 0 0 0
14 16 1 0 0 0 0
14 44 1 0 0 0 0
15 19 1 0 0 0 0
15 21 2 0 0 0 0
16 20 1 0 0 0 0
16 23 2 0 0 0 0
17 45 1 0 0 0 0
17 46 1 0 0 0 0
17 47 1 0 0 0 0
18 48 1 0 0 0 0
18 49 1 0 0 0 0
18 50 1 0 0 0 0
19 20 1 0 0 0 0
19 22 2 0 0 0 0
20 24 2 0 0 0 0
21 25 1 0 0 0 0
21 51 1 0 0 0 0
22 26 1 0 0 0 0
23 27 1 0 0 0 0
23 52 1 0 0 0 0
24 28 1 0 0 0 0
25 26 2 0 0 0 0
27 28 2 0 0 0 0
29 32 1 0 0 0 0
30 33 1 0 0 0 0
31 53 1 0 0 0 0
31 54 1 0 0 0 0
32 38 1 0 0 0 0
32 39 2 0 0 0 0
33 55 1 0 0 0 0
33 56 1 0 0 0 0
33 57 1 0 0 0 0
34 58 1 0 0 0 0
34 59 1 0 0 0 0
34 60 1 0 0 0 0
35 61 1 0 0 0 0
35 62 1 0 0 0 0
35 63 1 0 0 0 0
36 64 1 0 0 0 0
36 65 1 0 0 0 0
36 66 1 0 0 0 0
37 67 1 0 0 0 0
37 68 1 0 0 0 0
37 69 1 0 0 0 0
38 70 1 0 0 0 0
38 71 1 0 0 0 0
38 72 1 0 0 0 0
39 40 1 0 0 0 0
39 73 1 0 0 0 0
40 74 1 0 0 0 0
40 75 1 0 0 0 0
40 76 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(8R,9S,10R,11R)-11-acetyloxy-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-yl] (Z)-2-methylbut-2-enoate
4.2 InChl
InChI=1S/C30H36O10/c1-10-14(2)30(32)40-25-16(4)15(3)24(39-17(5)31)19-12-21-27(38-13-37-21)29(36-9)23(19)22-18(25)11-20(33-6)26(34-7)28(22)35-8/h10-12,15-16,24-25H,13H2,1-9H3/b14-10-/t15-,16+,24-,25-/m1/s1
4.3 InChlKey
HIGLJZHMTBHEQS-HWZXAUMYSA-N
4.4 Canonical SMILES
CC=C(C)C(=O)OC1C(C(C(C2=CC3=C(C(=C2C4=C(C(=C(C=C14)OC)OC)OC)OC)OCO3)OC(=O)C)C)C
4.5 lsomeric SMILES
C/C=C(/C)\C(=O)O[C@@H]1[C@H]([C@H]([C@H](C2=CC3=C(C(=C2C4=C(C(=C(C=C14)OC)OC)OC)OC)OCO3)OC(=O)C)C)C
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 |
| 内南五味子 |
Fengqing Kadsura |
Kadsura interior |
7. 相关靶点
8. 相关疾病
