3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
71 74 0 1 0 0 0 0 0999 V2000
-1.0224 2.3650 0.2969 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5685 -0.3046 1.1574 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9916 -1.7694 -2.1055 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9060 0.6975 -0.3232 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6002 -3.5199 -0.7540 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0199 -2.4417 2.3176 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7329 4.1860 -0.9344 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7309 0.0172 1.9042 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1442 0.9668 1.6085 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6526 0.0312 -1.1282 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2559 0.4133 -0.4571 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8786 -0.7181 -0.6512 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2320 -2.0588 -0.1000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0484 1.0886 -2.1857 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1808 1.8848 -0.7551 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2934 2.3179 -1.3173 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6696 -1.3660 -1.7666 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8357 0.2347 -0.1231 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2150 -3.2670 0.1395 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1438 -0.3840 0.2179 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9580 2.9128 -0.8872 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0532 -2.4224 -0.8696 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0168 1.7302 -0.1234 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4268 -2.7854 0.9892 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3157 -0.8290 -2.1392 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1093 -1.5590 0.4064 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5182 -4.4048 0.9372 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7227 -3.8985 -1.1730 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7235 2.4391 0.7651 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4981 3.6301 0.1300 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5304 -0.0965 2.1114 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0082 1.0613 0.3961 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7007 4.2663 1.4717 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9029 -0.0247 3.4706 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0561 1.6070 -0.5259 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4147 0.4128 0.6309 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1518 -1.8035 0.9012 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9694 0.8066 -2.7136 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2753 1.2454 -2.9459 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7604 1.8931 -1.6855 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9094 3.0615 -1.8338 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1250 -1.3546 -2.7131 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7566 -0.2162 -0.5150 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7867 -0.0729 1.2097 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0928 3.4948 0.0343 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6657 3.6453 -1.6520 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1700 -3.5879 1.0802 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4025 -0.8947 -2.2524 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9155 -1.7146 -2.6375 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0004 0.0359 -2.7285 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6026 -1.8022 -0.5414 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9261 -1.3028 1.0886 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0787 -4.0121 1.7676 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2582 -5.0970 1.3574 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1378 -5.0140 0.3086 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3718 -3.2339 -1.7451 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8937 -4.1988 -1.8224 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3118 -4.8000 -0.9645 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9252 -2.5955 -2.6145 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2728 2.1111 1.6256 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7714 3.5180 0.6242 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8509 -3.2677 2.8007 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0784 5.2838 1.3369 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4351 3.6953 2.0453 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7486 4.3165 2.0061 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4142 -0.9743 3.7022 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1824 0.7965 3.5024 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6780 0.1627 4.2191 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3494 0.8403 -1.2475 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6725 2.4926 -1.0386 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9369 1.8942 0.0554 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 30 1 0 0 0 0
2 18 1 0 0 0 0
2 31 1 0 0 0 0
3 17 1 0 0 0 0
3 59 1 0 0 0 0
4 20 1 0 0 0 0
4 32 1 0 0 0 0
5 22 2 0 0 0 0
6 24 1 0 0 0 0
6 62 1 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 14 1 0 0 0 0
10 17 1 0 0 0 0
10 18 1 0 0 0 0
11 12 1 0 0 0 0
11 15 1 0 0 0 0
11 36 1 0 0 0 0
12 13 1 0 0 0 0
12 20 1 0 0 0 0
12 25 1 0 0 0 0
13 19 1 0 0 0 0
13 22 1 0 0 0 0
13 37 1 0 0 0 0
14 16 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
15 21 1 0 0 0 0
15 40 1 0 0 0 0
16 21 1 0 0 0 0
16 23 1 0 0 0 0
16 41 1 0 0 0 0
17 22 1 0 0 0 0
17 42 1 0 0 0 0
18 23 1 0 0 0 0
18 43 1 0 0 0 0
19 24 1 0 0 0 0
19 27 1 0 0 0 0
19 28 1 0 0 0 0
20 26 1 0 0 0 0
20 44 1 0 0 0 0
21 45 1 0 0 0 0
21 46 1 0 0 0 0
23 29 2 0 0 0 0
24 26 1 0 0 0 0
24 47 1 0 0 0 0
25 48 1 0 0 0 0
25 49 1 0 0 0 0
25 50 1 0 0 0 0
26 51 1 0 0 0 0
26 52 1 0 0 0 0
27 53 1 0 0 0 0
27 54 1 0 0 0 0
27 55 1 0 0 0 0
28 56 1 0 0 0 0
28 57 1 0 0 0 0
28 58 1 0 0 0 0
29 60 1 0 0 0 0
29 61 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 63 1 0 0 0 0
33 64 1 0 0 0 0
33 65 1 0 0 0 0
34 66 1 0 0 0 0
34 67 1 0 0 0 0
34 68 1 0 0 0 0
35 69 1 0 0 0 0
35 70 1 0 0 0 0
35 71 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,15R)-8,15-diacetyloxy-2,6-dihydroxy-5,5,9-trimethyl-14-methylidene-3-oxo-11-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate
4.2 InChl
InChI=1S/C26H36O9/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)22(32)26(20,10-15)23(11)35-14(4)29/h15-18,20-23,30,32H,1,8-10H2,2-7H3/t15-,16+,17+,18+,20+,21-,22+,23-,25+,26-/m1/s1
4.3 InChlKey
RQAVBFNKRIQRDR-ALUVBQLPSA-N
4.4 Canonical 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]3O)(C)C)O)OC(=O)C)C)[C@@H](C2=C)OC(=O)C
4.5 lsomeric SMILES
-
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
