3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
69 72 0 1 0 0 0 0 0999 V2000
2.8213 -0.4621 -0.8712 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1873 2.4490 -1.0478 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4112 -3.0252 0.1828 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1522 -1.8551 -1.7823 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5947 1.7413 1.8238 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4667 2.8811 -1.4644 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4503 -1.8604 -0.0181 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2256 3.3409 -0.4258 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0851 -4.4214 -1.6286 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5939 -0.7898 0.5966 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6346 0.1237 0.0649 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5525 1.6477 0.4708 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9302 -0.0284 0.2767 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0623 -0.4692 0.3477 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1308 1.8892 1.8825 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2848 -0.7964 0.4436 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8301 2.2857 0.3191 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6416 -2.1450 -0.2048 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6308 1.6861 1.6844 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9055 0.1965 1.4584 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8745 1.3667 0.9027 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5996 2.4272 -0.3397 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1971 -2.1169 -0.3767 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9527 -2.9320 -0.0400 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4408 -1.0882 2.1056 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8666 2.4949 0.4450 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6762 -1.1393 1.8965 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4362 0.0748 -0.1280 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9400 3.1973 0.0831 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0806 -0.9795 -0.7826 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4206 2.9916 -1.2784 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4540 -4.2164 -0.4801 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9736 -0.3029 -1.7779 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6589 3.1038 -2.7537 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0319 -5.2693 0.4163 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5200 0.1188 -1.0312 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8843 0.1809 -0.8012 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9818 -1.5203 0.6201 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7240 1.2301 2.6500 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9379 2.9184 2.2184 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8676 3.2661 0.8101 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4939 -1.9105 -1.2669 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1966 2.0638 2.5423 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9858 0.0803 1.3361 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6673 -0.3128 2.4019 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0906 -2.7283 -0.2042 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9725 -3.8085 -0.6960 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0238 -3.3419 0.9738 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5955 -1.2812 2.3895 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8086 -0.2706 2.7305 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9818 -1.9860 2.4096 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0268 -1.8814 2.3582 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6910 -0.2606 2.5453 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6863 -1.5673 1.9265 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2116 0.4331 -1.1384 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3675 -0.5011 -0.1853 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6383 0.9494 0.4980 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9665 3.7604 -0.8433 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8231 3.2202 0.7124 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3577 -1.3451 -2.0011 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9673 -0.7585 -1.7411 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5714 -0.4327 -2.7858 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0664 0.7577 -1.5342 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6342 2.1101 -3.2079 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9025 3.7522 -3.2029 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6447 3.5435 -2.9296 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4015 -5.3887 1.3010 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0499 -4.9935 0.7028 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0661 -6.2225 -0.1188 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 30 1 0 0 0 0
2 17 1 0 0 0 0
2 31 1 0 0 0 0
3 18 1 0 0 0 0
3 32 1 0 0 0 0
4 23 1 0 0 0 0
4 60 1 0 0 0 0
5 21 2 0 0 0 0
6 22 2 0 0 0 0
7 30 2 0 0 0 0
8 31 2 0 0 0 0
9 32 2 0 0 0 0
10 11 1 0 0 0 0
10 13 1 0 0 0 0
10 18 1 0 0 0 0
10 25 1 0 0 0 0
11 12 1 0 0 0 0
11 14 1 0 0 0 0
11 36 1 0 0 0 0
12 15 1 0 0 0 0
12 17 1 0 0 0 0
12 22 1 0 0 0 0
13 16 1 0 0 0 0
13 21 1 0 0 0 0
13 37 1 0 0 0 0
14 20 1 0 0 0 0
14 38 1 0 0 0 0
15 19 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 23 1 0 0 0 0
16 27 1 0 0 0 0
16 28 1 0 0 0 0
17 21 1 0 0 0 0
17 41 1 0 0 0 0
18 24 1 0 0 0 0
18 42 1 0 0 0 0
19 20 1 0 0 0 0
19 26 1 0 0 0 0
19 43 1 0 0 0 0
20 44 1 0 0 0 0
20 45 1 0 0 0 0
22 26 1 0 0 0 0
23 24 1 0 0 0 0
23 46 1 0 0 0 0
24 47 1 0 0 0 0
24 48 1 0 0 0 0
25 49 1 0 0 0 0
25 50 1 0 0 0 0
25 51 1 0 0 0 0
26 29 2 0 0 0 0
27 52 1 0 0 0 0
27 53 1 0 0 0 0
27 54 1 0 0 0 0
28 55 1 0 0 0 0
28 56 1 0 0 0 0
28 57 1 0 0 0 0
29 58 1 0 0 0 0
29 59 1 0 0 0 0
30 33 1 0 0 0 0
31 34 1 0 0 0 0
32 35 1 0 0 0 0
33 61 1 0 0 0 0
33 62 1 0 0 0 0
33 63 1 0 0 0 0
34 64 1 0 0 0 0
34 65 1 0 0 0 0
34 66 1 0 0 0 0
35 67 1 0 0 0 0
35 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
[(1R,2R,4R,6S,8S,9S,10S,11S,13S)-2,8-diacetyloxy-6-hydroxy-5,5,9-trimethyl-14-methylidene-3,15-dioxo-11-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate
4.2 InChl
InChI=1S/C26H34O9/c1-11-15-8-16(33-12(2)27)20-25(7)18(34-13(3)28)9-17(30)24(5,6)21(25)19(31)23(35-14(4)29)26(20,10-15)22(11)32/h15-18,20-21,23,30H,1,8-10H2,2-7H3/t15-,16+,17+,18+,20+,21-,23+,25+,26+/m1/s1
4.3 InChlKey
WQVYSFSBBFDGRG-FYHXSELJSA-N
4.4 Canonical SMILES
CC(=O)OC1CC2CC3(C1C4(C(CC(C(C4C(=O)C3OC(=O)C)(C)C)O)OC(=O)C)C)C(=O)C2=C
4.5 lsomeric SMILES
CC(=O)O[C@H]1C[C@@H]2C[C@]3([C@@H]1[C@@]4([C@H](C[C@@H](C([C@H]4C(=O)[C@@H]3OC(=O)C)(C)C)O)OC(=O)C)C)C(=O)C2=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 |
| 腺花香茶菜 |
Glandularflower Rabdosia |
Rabdosia adenantha |
7. 相关靶点
8. 相关疾病
