3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 59 0 1 0 0 0 0 0999 V2000
0.3722 -0.8727 2.1107 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8632 -2.7485 1.4693 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9813 3.0479 -0.6996 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6012 -1.3142 -2.0305 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4661 2.9576 0.7095 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2812 -0.6228 0.3532 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9863 0.6052 0.2210 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5597 0.6755 -0.1968 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5714 -0.6634 -0.5187 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2291 -1.5592 0.9995 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9000 -1.9326 0.0375 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3819 -0.2406 1.3785 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3340 1.9744 0.1725 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1696 -1.3022 -0.7350 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1320 -0.7797 -0.6536 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3936 0.4642 0.4820 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0006 0.3609 1.7472 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7642 1.8837 -0.1818 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8640 1.8398 0.0724 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4235 -0.4639 -0.7115 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7023 0.5775 -1.1152 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2813 1.7201 -0.2066 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4650 -1.8267 -1.7453 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8770 -1.2258 0.6240 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4359 -0.5545 -1.5826 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5561 0.6581 -1.2948 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2200 -0.5696 -1.5588 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5204 -2.5516 -0.7849 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6093 -2.5723 0.5689 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0232 0.3934 2.1962 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8330 -1.1312 1.8365 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0763 2.2856 1.1901 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4168 -2.3314 -0.4488 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3766 0.5438 0.9576 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0105 0.3498 2.1585 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4768 1.1547 2.2892 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4428 2.1899 -1.1853 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2138 2.1128 -0.9324 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3038 2.5980 0.7349 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3640 0.7962 -2.1370 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7981 0.5377 -1.1596 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6718 1.5905 0.8090 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7369 2.6516 -0.5669 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1177 -2.8264 -1.4630 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5460 -1.8892 -1.9164 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9965 -1.5688 -2.7018 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6143 -2.2423 0.9297 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7030 -0.5676 1.4741 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9609 -1.2309 0.4525 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1947 -3.4512 1.5279 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4420 3.8453 -0.3869 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1540 -1.8810 -2.5947 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9127 3.7533 0.3736 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4109 -1.2586 -2.4068 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3138 0.0749 -1.4836 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 17 1 0 0 0 0
2 10 1 0 0 0 0
2 50 1 0 0 0 0
3 13 1 0 0 0 0
3 51 1 0 0 0 0
4 14 1 0 0 0 0
4 52 1 0 0 0 0
5 18 1 0 0 0 0
5 53 1 0 0 0 0
6 8 1 0 0 0 0
6 10 1 0 0 0 0
6 12 1 0 0 0 0
6 14 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 17 1 0 0 0 0
7 18 1 0 0 0 0
8 13 1 0 0 0 0
8 26 1 0 0 0 0
9 11 1 0 0 0 0
9 15 1 0 0 0 0
9 27 1 0 0 0 0
10 11 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 16 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 19 1 0 0 0 0
13 32 1 0 0 0 0
14 20 1 0 0 0 0
14 33 1 0 0 0 0
15 21 1 0 0 0 0
15 23 1 0 0 0 0
15 24 1 0 0 0 0
16 19 1 0 0 0 0
16 20 1 0 0 0 0
16 34 1 0 0 0 0
17 35 1 0 0 0 0
17 36 1 0 0 0 0
18 22 1 0 0 0 0
18 37 1 0 0 0 0
19 38 1 0 0 0 0
19 39 1 0 0 0 0
20 25 2 0 0 0 0
21 22 1 0 0 0 0
21 40 1 0 0 0 0
21 41 1 0 0 0 0
22 42 1 0 0 0 0
22 43 1 0 0 0 0
23 44 1 0 0 0 0
23 45 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
24 49 1 0 0 0 0
25 54 1 0 0 0 0
25 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,2S,3S,5S,7R,8S,9R,11R,15S)-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecane-3,7,9,15-tetrol
4.2 InChl
InChI=1S/C20H30O5/c1-10-11-6-12(21)15-18-9-25-20(24,19(15,7-11)16(10)23)8-13(18)17(2,3)5-4-14(18)22/h11-16,21-24H,1,4-9H2,2-3H3/t11-,12+,13-,14+,15+,16-,18+,19+,20-/m1/s1
4.3 InChlKey
WHHSSDYRQKSNGZ-UGKYXKNWSA-N
4.4 Canonical SMILES
CC1(CC[C@@H]([C@]23[C@@H]1C[C@]([C@]45[C@H]2[C@H](C[C@H](C4)C(=C)[C@H]5O)O)(OC3)O)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 |
| 大锥香茶菜 |
Bigthyrse Rabdosia |
Isodon megathyrsus |
| 紫毛香茶菜 |
Purplehair Rabdosia |
Isodon enanderianus |
7. 相关靶点
8. 相关疾病
