3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
78 81 0 1 0 0 0 0 0999 V2000
-0.1902 -0.5190 -1.5198 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6214 -1.8867 2.0210 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0603 2.0660 1.6987 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4354 -3.2229 0.7319 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2522 2.7749 -1.7186 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6970 -1.2105 -0.7096 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6865 1.1609 1.5229 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7653 0.6183 0.5681 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0160 0.7130 -0.7849 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2344 0.5172 0.0806 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1240 -0.2113 0.3121 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6281 0.1401 0.6896 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2737 -0.6330 1.3046 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4764 0.8630 -0.5839 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8419 1.7669 -1.5398 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2455 -0.5888 1.5561 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2990 1.5042 -1.1062 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3791 0.6725 -0.5652 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3167 0.7738 1.1212 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5630 1.8679 1.4660 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4288 -1.0833 1.2223 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1712 1.8167 -1.2231 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6240 -0.4055 -1.6384 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6917 1.2314 1.7930 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6484 1.8442 -1.1875 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6636 -2.1661 0.1653 C 0 0 1 0 0 0 0 0 0 0 0 0
5.3735 -1.6107 -1.0705 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.7404 0.8206 0.5042 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1987 -0.2359 2.2699 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1997 -0.4910 -0.1524 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6391 -0.3952 -0.6822 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1162 -1.6774 -1.3907 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0239 -2.9112 -0.4917 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2955 -1.9030 -2.6629 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3884 -0.4919 -0.3271 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1520 -1.1097 -0.3185 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5281 -1.5436 0.7461 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7372 -0.7706 2.2819 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7482 1.6800 -2.6280 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5604 2.7877 -1.2575 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4241 0.1040 2.3816 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7713 2.4619 -0.8687 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8674 1.0616 -1.9325 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3563 1.0606 -0.2427 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9733 2.7864 1.0355 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9374 1.7224 2.4838 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5035 2.0834 1.5975 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9599 -1.5230 2.1080 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4070 -0.7409 1.5915 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6978 2.5576 -1.8567 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6775 -0.7353 -2.0826 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2125 0.0372 -2.4525 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0513 2.0893 1.5671 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3931 0.8371 2.7698 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7138 1.6101 1.9134 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7095 -2.6107 -0.1337 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2301 -0.4087 -2.3902 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4738 -2.3873 -1.8370 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8107 1.6326 -0.2273 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4190 0.0372 2.9848 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1050 -0.2458 2.8847 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0507 -1.2593 1.9115 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4718 -2.5202 1.2987 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4140 2.7517 1.1086 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1476 -1.2964 0.5875 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5170 -0.7417 -0.9679 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2336 -2.8357 1.1295 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1945 -2.0148 -0.4844 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8974 0.3614 2.0331 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7201 0.4539 -1.3725 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3260 -0.1896 0.1478 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1653 -1.5317 -1.6769 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5056 -3.7681 -0.9756 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9886 -3.1976 -0.2819 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5346 -2.7377 0.4612 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7344 -2.7153 -3.2532 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2596 -2.1844 -2.4502 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2882 -1.0068 -3.2920 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 57 1 0 0 0 0
2 16 1 0 0 0 0
2 63 1 0 0 0 0
3 19 1 0 0 0 0
3 64 1 0 0 0 0
4 26 1 0 0 0 0
4 67 1 0 0 0 0
5 25 2 0 0 0 0
6 27 1 0 0 0 0
6 68 1 0 0 0 0
7 28 1 0 0 0 0
7 69 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 13 1 0 0 0 0
8 20 1 0 0 0 0
9 14 1 0 0 0 0
9 15 1 0 0 0 0
10 17 1 0 0 0 0
10 19 1 0 0 0 0
10 35 1 0 0 0 0
11 12 1 0 0 0 0
11 14 1 0 0 0 0
11 16 1 0 0 0 0
11 36 1 0 0 0 0
12 18 1 0 0 0 0
12 21 1 0 0 0 0
12 24 1 0 0 0 0
13 16 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 22 2 0 0 0 0
15 17 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 41 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
18 23 1 0 0 0 0
18 25 1 0 0 0 0
18 44 1 0 0 0 0
19 28 1 0 0 0 0
19 29 1 0 0 0 0
20 45 1 0 0 0 0
20 46 1 0 0 0 0
20 47 1 0 0 0 0
21 26 1 0 0 0 0
21 48 1 0 0 0 0
21 49 1 0 0 0 0
22 25 1 0 0 0 0
22 50 1 0 0 0 0
23 27 1 0 0 0 0
23 51 1 0 0 0 0
23 52 1 0 0 0 0
24 53 1 0 0 0 0
24 54 1 0 0 0 0
24 55 1 0 0 0 0
26 27 1 0 0 0 0
26 56 1 0 0 0 0
27 58 1 0 0 0 0
28 30 1 0 0 0 0
28 59 1 0 0 0 0
29 60 1 0 0 0 0
29 61 1 0 0 0 0
29 62 1 0 0 0 0
30 31 1 0 0 0 0
30 65 1 0 0 0 0
30 66 1 0 0 0 0
31 32 1 0 0 0 0
31 70 1 0 0 0 0
31 71 1 0 0 0 0
32 33 1 0 0 0 0
32 34 1 0 0 0 0
32 72 1 0 0 0 0
33 73 1 0 0 0 0
33 74 1 0 0 0 0
33 75 1 0 0 0 0
34 76 1 0 0 0 0
34 77 1 0 0 0 0
34 78 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,3R,5R,9R,10R,11R,13R,14S,17S)-17-[(2R,3R)-2,3-dihydroxy-6-methylheptan-2-yl]-2,3,11,14-tetrahydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
4.2 InChl
InChI=1S/C27H44O7/c1-14(2)6-7-22(32)26(5,33)21-8-9-27(34)16-11-17(28)15-10-18(29)19(30)12-24(15,3)23(16)20(31)13-25(21,27)4/h11,14-15,18-23,29-34H,6-10,12-13H2,1-5H3/t15-,18+,19-,20+,21-,22+,23+,24-,25+,26+,27+/m0/s1
4.3 InChlKey
LQGNCUXDDPRDJH-UKTRSHMFSA-N
4.4 Canonical SMILES
CC(C)CCC(C(C)(C1CCC2(C1(CC(C3C2=CC(=O)C4C3(CC(C(C4)O)O)C)O)C)O)O)O
4.5 lsomeric SMILES
CC(C)CC[C@H]([C@@](C)([C@H]1CC[C@@]2([C@@]1(C[C@H]([C@H]3C2=CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O)O)C)O)C)O)O)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 |
| 白果 |
Ginkgo seed |
Semen Ginkgo |
| 白花菜子 |
Semen Cleomis |
- |
| 白毛夏枯草 |
all - grass of Decumbent Bugle |
Herha Ajugae Ciliatae |
| 荆芥穗 |
Schizonepetae Spica |
- |
| 葎草 |
Redflowered Swisscentaury |
Rhaponticum carthamoides |
| 珍珠露水草 |
Spiderweb Blueeargrass, Pearl Cyanotis |
Cyanotis arachnoidea [Syn. Cyanotis bodinieri ] |
7. 相关靶点
8. 相关疾病
