3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
69 73 0 1 0 0 0 0 0999 V2000
0.4987 0.4254 1.4276 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3408 -0.1758 -2.8366 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6811 -0.8862 -0.0025 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4957 2.7516 0.7739 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2910 1.8985 1.9513 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4270 -1.0170 -2.1763 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1252 -1.3097 -0.3731 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4753 -0.1696 0.5513 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6700 -1.6025 1.0301 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7371 -1.5115 -0.9202 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4505 0.7547 1.1249 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6344 0.9061 -0.7668 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7300 1.6387 0.0827 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3063 0.5256 0.0162 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2231 -0.2529 -1.6071 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0967 -2.1060 1.0957 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8283 -2.1523 2.1526 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7197 -2.2928 -0.1561 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0518 1.8753 -1.7961 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3245 -0.8185 -0.4644 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6518 1.7391 -0.2169 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7676 2.3998 -0.7673 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4111 -2.0516 0.0430 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1788 2.3041 -1.5068 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3966 -3.0733 0.8106 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9954 3.2687 -2.2881 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3885 2.7122 1.8078 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6245 -0.9831 -0.9716 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1053 3.8293 2.7660 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9789 -1.0449 -0.3663 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1046 -1.1471 -1.1837 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1254 -1.0023 1.0201 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3767 -1.2065 -0.6147 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3973 -1.0618 1.5892 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5231 -1.1639 0.7718 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8340 -1.4502 -1.1913 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3781 0.3838 0.3031 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9156 -2.1939 -1.7700 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7483 0.2330 1.7641 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9845 1.4235 1.8147 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2123 2.4129 0.6679 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1178 -3.1971 1.0057 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5554 -1.8280 2.0504 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7185 -1.6922 0.2944 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8035 -3.2463 2.1025 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7968 -1.8005 2.1610 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2670 -1.8731 3.1171 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1111 -3.2332 0.2330 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5930 2.2144 -2.6715 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2966 -0.8509 -1.5598 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7026 1.4560 -0.3184 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3072 3.2336 -1.3067 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5470 2.8338 -0.1308 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2529 1.7490 -1.5013 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8895 -0.4310 1.6547 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2070 -3.9264 1.1389 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2038 -3.4708 0.1866 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8289 -2.6218 1.7098 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9384 2.8059 -2.5953 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4736 3.6005 -3.1916 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2231 4.1542 -1.6866 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0962 3.7215 3.1717 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8198 3.7878 3.5931 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2157 4.7902 2.2573 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0118 -1.1818 -2.2660 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2777 -0.9251 1.6949 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2534 -1.2861 -1.2509 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5119 -1.0290 2.6688 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5135 -1.2102 1.2150 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 55 1 0 0 0 0
2 15 2 0 0 0 0
3 20 1 0 0 0 0
3 28 1 0 0 0 0
4 21 1 0 0 0 0
4 27 1 0 0 0 0
5 27 2 0 0 0 0
6 28 2 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
7 36 1 0 0 0 0
8 9 1 0 0 0 0
8 11 1 0 0 0 0
8 37 1 0 0 0 0
9 16 1 0 0 0 0
9 17 1 0 0 0 0
10 15 1 0 0 0 0
10 18 1 0 0 0 0
10 38 1 0 0 0 0
11 13 1 0 0 0 0
11 39 1 0 0 0 0
11 40 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 15 1 0 0 0 0
12 19 1 0 0 0 0
13 22 1 0 0 0 0
13 41 1 0 0 0 0
14 20 1 0 0 0 0
14 21 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 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 23 2 0 0 0 0
18 48 1 0 0 0 0
19 24 2 0 0 0 0
19 49 1 0 0 0 0
20 23 1 0 0 0 0
20 50 1 0 0 0 0
21 24 1 0 0 0 0
21 51 1 0 0 0 0
22 52 1 0 0 0 0
22 53 1 0 0 0 0
22 54 1 0 0 0 0
23 25 1 0 0 0 0
24 26 1 0 0 0 0
25 56 1 0 0 0 0
25 57 1 0 0 0 0
25 58 1 0 0 0 0
26 59 1 0 0 0 0
26 60 1 0 0 0 0
26 61 1 0 0 0 0
27 29 1 0 0 0 0
28 30 1 0 0 0 0
29 62 1 0 0 0 0
29 63 1 0 0 0 0
29 64 1 0 0 0 0
30 31 2 0 0 0 0
30 32 1 0 0 0 0
31 33 1 0 0 0 0
31 65 1 0 0 0 0
32 34 2 0 0 0 0
32 66 1 0 0 0 0
33 35 2 0 0 0 0
33 67 1 0 0 0 0
34 35 1 0 0 0 0
34 68 1 0 0 0 0
35 69 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(4S,5R,6R,10R,12R,14R)-4-acetyloxy-5-hydroxy-3,7,11,11,14-pentamethyl-15-oxo-6-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] benzoate
4.2 InChl
InChI=1S/C29H34O6/c1-15-12-20-22-21(27(22,5)6)13-17(3)28(23(20)31)14-16(2)25(34-18(4)30)29(28,33)24(15)35-26(32)19-10-8-7-9-11-19/h7-12,14,17,20-22,24-25,33H,13H2,1-6H3/t17-,20?,21-,22+,24-,25+,28?,29+/m1/s1
4.3 InChlKey
IDDLQFSLFADOOA-HQOPOMOQSA-N
4.4 Canonical SMILES
CC1CC2C(C2(C)C)C3C=C(C(C4(C1(C3=O)C=C(C4OC(=O)C)C)O)OC(=O)C5=CC=CC=C5)C
4.5 lsomeric SMILES
C[C@@H]1C[C@@H]2[C@@H](C2(C)C)C3C=C([C@H]([C@]4(C1(C3=O)C=C([C@@H]4OC(=O)C)C)O)OC(=O)C5=CC=CC=C5)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 |
| 冬葵果 |
Cluster Mallow Fruit |
Fructus Malvae |
| 甘遂 |
root of Gansui |
Radix Kansui |
7. 相关靶点
8. 相关疾病
