3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
79 82 0 1 0 0 0 0 0999 V2000
-0.0264 -0.8214 -1.2753 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8686 0.7583 -0.3268 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8479 2.6136 1.2033 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2251 -3.3087 1.5811 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6438 -1.9456 -0.3617 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5391 2.1655 -2.1178 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4985 1.7348 1.2503 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9966 -2.4848 0.5573 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5926 0.8157 0.4801 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1596 0.5484 -0.8517 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0662 0.6779 0.0201 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2419 -0.1783 0.4616 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7685 0.1279 0.7606 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6573 0.6800 -0.6735 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1541 -0.2389 1.5092 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6141 1.4310 -1.8453 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3630 -0.1728 1.7516 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0819 1.3634 -1.3664 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5416 0.2915 -0.5846 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1295 1.2287 0.9618 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3301 2.2398 1.0464 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4271 -1.0276 1.5725 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4092 1.4105 -1.5102 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6431 -1.0298 -1.3812 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9261 1.4186 1.6148 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8879 1.3671 -1.4452 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5398 -2.3403 0.7898 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2476 -2.1734 -0.5571 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.5586 1.1228 0.3615 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0543 0.5027 2.3156 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0223 -0.3198 0.0829 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4602 -0.3680 -0.4649 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0111 -1.7913 -0.6922 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4658 -1.7084 -1.1674 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1791 -2.5891 -1.6990 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2680 -0.3902 -0.1354 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1734 -1.2038 0.0773 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4199 -1.2487 1.1738 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6231 -0.1088 2.4837 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5328 1.0748 -2.8782 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2754 2.4730 -1.8193 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5516 0.7221 2.3500 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6426 -1.0234 2.3842 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4953 2.3775 -1.3427 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6887 0.7820 -2.0701 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7087 2.3609 2.0659 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7442 2.4425 1.1222 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7134 3.0402 0.4062 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8847 -1.2078 2.5085 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4349 -0.7299 1.8953 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9832 2.0032 -2.3112 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2783 -0.8628 -2.2614 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6579 -1.3346 -1.7526 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5111 1.2914 2.6197 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9763 1.6809 1.7802 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4339 2.2809 1.1548 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5391 -2.7465 0.6095 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8880 -0.9164 -1.7129 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1743 -3.1074 -1.1263 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6063 1.7087 -0.5639 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9779 0.6508 2.8885 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9210 -0.5781 2.2080 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2821 0.9223 2.9651 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8331 1.6967 -0.0781 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5356 2.9550 1.8002 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3481 -0.7920 -0.6365 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9891 -0.9032 1.0094 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7337 -3.4081 2.4143 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9828 -2.6733 0.1870 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2575 2.0335 0.7216 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5054 0.2006 -1.4024 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1246 0.1347 0.2485 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0884 -1.1769 -0.4386 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5460 -1.1954 -2.1312 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8994 -2.7099 -1.2693 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0923 -2.0643 -2.6558 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6336 -3.5695 -1.8838 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1745 -2.7952 -1.3156 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5384 -1.9809 1.1885 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 58 1 0 0 0 0
2 19 1 0 0 0 0
2 64 1 0 0 0 0
3 20 1 0 0 0 0
3 65 1 0 0 0 0
4 27 1 0 0 0 0
4 68 1 0 0 0 0
5 28 1 0 0 0 0
5 69 1 0 0 0 0
6 26 2 0 0 0 0
7 29 1 0 0 0 0
7 70 1 0 0 0 0
8 33 1 0 0 0 0
8 79 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 15 1 0 0 0 0
9 21 1 0 0 0 0
10 14 1 0 0 0 0
10 16 1 0 0 0 0
11 18 1 0 0 0 0
11 20 1 0 0 0 0
11 36 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 17 1 0 0 0 0
12 37 1 0 0 0 0
13 19 1 0 0 0 0
13 22 1 0 0 0 0
13 25 1 0 0 0 0
14 23 2 0 0 0 0
15 17 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
16 18 1 0 0 0 0
16 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 44 1 0 0 0 0
18 45 1 0 0 0 0
19 24 1 0 0 0 0
19 26 1 0 0 0 0
20 29 1 0 0 0 0
20 30 1 0 0 0 0
21 46 1 0 0 0 0
21 47 1 0 0 0 0
21 48 1 0 0 0 0
22 27 1 0 0 0 0
22 49 1 0 0 0 0
22 50 1 0 0 0 0
23 26 1 0 0 0 0
23 51 1 0 0 0 0
24 28 1 0 0 0 0
24 52 1 0 0 0 0
24 53 1 0 0 0 0
25 54 1 0 0 0 0
25 55 1 0 0 0 0
25 56 1 0 0 0 0
27 28 1 0 0 0 0
27 57 1 0 0 0 0
28 59 1 0 0 0 0
29 31 1 0 0 0 0
29 60 1 0 0 0 0
30 61 1 0 0 0 0
30 62 1 0 0 0 0
30 63 1 0 0 0 0
31 32 1 0 0 0 0
31 66 1 0 0 0 0
31 67 1 0 0 0 0
32 33 1 0 0 0 0
32 71 1 0 0 0 0
32 72 1 0 0 0 0
33 34 1 0 0 0 0
33 35 1 0 0 0 0
34 73 1 0 0 0 0
34 74 1 0 0 0 0
34 75 1 0 0 0 0
35 76 1 0 0 0 0
35 77 1 0 0 0 0
35 78 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,3R,5S,9R,10R,13R,14S,17S)-2,3,5,14-tetrahydroxy-10,13-dimethyl-17-[(2R,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one
4.2 InChl
InChI=1S/C27H44O8/c1-22(2,32)9-8-20(30)25(5,33)19-7-11-26(34)16-12-21(31)27(35)14-18(29)17(28)13-24(27,4)15(16)6-10-23(19,26)3/h12,15,17-20,28-30,32-35H,6-11,13-14H2,1-5H3/t15-,17-,18+,19-,20+,23+,24+,25+,26+,27+/m0/s1
4.3 InChlKey
GMFLGNRCCFYOKL-ACCCYTKYSA-N
4.4 Canonical SMILES
CC12CCC3C(=CC(=O)C4(C3(CC(C(C4)O)O)C)O)C1(CCC2C(C)(C(CCC(C)(C)O)O)O)O
4.5 lsomeric SMILES
C[C@]12CC[C@H]3C(=CC(=O)[C@]4([C@@]3(C[C@@H]([C@@H](C4)O)O)C)O)[C@@]1(CC[C@@H]2[C@](C)([C@@H](CCC(C)(C)O)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 |
| 白花菜子 |
Semen Cleomis |
- |
| 白毛夏枯草 |
all - grass of Decumbent Bugle |
Herha Ajugae Ciliatae |
| 大花剪秋罗 |
Brilliant Campion |
Lychnis fulgens |
| 荆芥穗 |
Schizonepetae Spica |
- |
| 葎草 |
Redflowered Swisscentaury |
Rhaponticum carthamoides |
| 茅膏菜 |
Lunate Peltate Sundew |
Drosera peltata var. lunata |
| 毛剪秋罗 |
Hairy Campion |
Lychnis coronaria |
| 牛膝 |
root of Twotooth Achyranthes |
Radix Achyranthis bidentatae |
| 匍匐筋骨草 |
Creeping Bugle |
Ajuga reptans |
| 水龙骨 |
Japanese Polypody |
Polypodium niponicum |
7. 相关靶点
8. 相关疾病
