3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
80 85 0 1 0 0 0 0 0999 V2000
-4.1206 0.0972 1.4324 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0542 -1.6019 2.0575 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9480 -0.1197 0.5277 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6787 -3.7260 -0.2144 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.3530 0.1319 -0.6216 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0798 -0.6701 -0.2684 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.6979 1.0511 1.4598 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8105 2.7196 -0.8657 O 0 0 0 0 0 0 0 0 0 0 0 0
9.1724 1.3107 -0.5751 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1579 0.2413 0.3771 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8515 -0.4774 0.8132 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7490 -0.2785 -0.9610 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7812 -0.5652 -0.3099 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5066 -1.3400 0.1599 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0697 -0.7249 1.4851 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.7642 0.8411 -1.3544 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6384 -0.3478 -2.0430 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4040 -1.1315 -1.6024 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0118 1.7556 0.1385 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2634 0.1549 2.0878 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0164 -0.5749 2.5662 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1019 2.1449 -0.8704 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6224 -1.3551 -0.9222 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7544 0.6465 1.2352 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4138 -1.6650 -0.8445 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2544 0.0144 -1.1654 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8033 0.6253 0.1186 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1450 -2.7975 0.3835 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1442 0.7137 -0.7758 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2320 0.0319 -1.5062 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5656 1.1664 0.4020 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1380 0.3846 -0.0718 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.9783 0.7988 0.5088 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7186 1.4478 0.8634 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0471 1.9760 0.3305 C 0 0 1 0 0 0 0 0 0 0 0 0
7.2956 -0.2246 -0.8823 C 0 0 1 0 0 0 0 0 0 0 0 0
7.9857 0.8057 0.0237 C 0 0 1 0 0 0 0 0 0 0 0 0
8.1607 -1.4590 -1.1162 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1470 -1.4985 1.0868 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4744 0.4614 -0.5433 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8763 0.8939 -2.4458 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0409 -0.8010 -2.9583 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3125 0.6585 -2.3347 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6818 -1.0829 -2.4237 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6618 -2.1885 -1.4785 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1395 2.3290 1.0638 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0353 2.0197 -0.2798 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0053 0.1350 2.8950 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0255 1.2104 1.9177 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3970 -0.0568 3.4416 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3026 -1.5657 2.9435 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6207 2.6420 -1.7232 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7890 2.8905 -0.4568 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4272 -2.0446 -0.6314 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2528 -1.7501 -1.8750 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2509 0.9664 2.1609 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0069 1.4067 0.9844 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8282 -1.9807 -1.8084 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2227 -1.6906 -0.1084 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6955 -2.4302 -0.5338 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5117 0.6897 -1.6051 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0477 -0.1044 -1.9119 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0822 1.6691 -0.0752 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1745 -0.8433 1.6709 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6250 -3.0126 1.1407 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8204 -1.6410 1.4623 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4776 0.5368 -2.4451 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0315 -1.0244 -1.6984 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0363 1.7144 1.1615 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9212 0.8130 -1.0588 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0073 2.2715 0.9901 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8769 1.0084 1.8566 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5042 2.6623 1.0519 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0663 0.2089 -1.8643 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2647 0.3300 0.9720 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0988 -1.2032 -1.6175 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6245 -2.1882 -1.7333 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3927 -1.9592 -0.1695 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6507 3.1364 -1.1213 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9599 1.5811 -1.4843 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 64 1 0 0 0 0
2 15 1 0 0 0 0
2 66 1 0 0 0 0
3 27 1 0 0 0 0
3 32 1 0 0 0 0
4 28 2 0 0 0 0
5 30 1 0 0 0 0
5 33 1 0 0 0 0
6 32 1 0 0 0 0
6 36 1 0 0 0 0
7 33 2 0 0 0 0
8 35 1 0 0 0 0
8 79 1 0 0 0 0
9 37 1 0 0 0 0
9 80 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 19 1 0 0 0 0
11 13 1 0 0 0 0
11 20 1 0 0 0 0
11 39 1 0 0 0 0
12 16 1 0 0 0 0
12 17 1 0 0 0 0
12 25 1 0 0 0 0
13 14 1 0 0 0 0
13 18 1 0 0 0 0
13 40 1 0 0 0 0
14 15 1 0 0 0 0
14 23 1 0 0 0 0
14 28 1 0 0 0 0
15 21 1 0 0 0 0
15 24 1 0 0 0 0
16 22 1 0 0 0 0
16 29 1 0 0 0 0
16 41 1 0 0 0 0
17 18 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 22 1 0 0 0 0
19 46 1 0 0 0 0
19 47 1 0 0 0 0
20 21 1 0 0 0 0
20 48 1 0 0 0 0
20 49 1 0 0 0 0
21 50 1 0 0 0 0
21 51 1 0 0 0 0
22 52 1 0 0 0 0
22 53 1 0 0 0 0
23 26 1 0 0 0 0
23 54 1 0 0 0 0
23 55 1 0 0 0 0
24 27 1 0 0 0 0
24 56 1 0 0 0 0
24 57 1 0 0 0 0
25 58 1 0 0 0 0
25 59 1 0 0 0 0
25 60 1 0 0 0 0
26 27 1 0 0 0 0
26 61 1 0 0 0 0
26 62 1 0 0 0 0
27 63 1 0 0 0 0
28 65 1 0 0 0 0
29 30 1 0 0 0 0
29 31 2 0 0 0 0
30 67 1 0 0 0 0
30 68 1 0 0 0 0
31 33 1 0 0 0 0
31 69 1 0 0 0 0
32 34 1 0 0 0 0
32 70 1 0 0 0 0
34 35 1 0 0 0 0
34 71 1 0 0 0 0
34 72 1 0 0 0 0
35 37 1 0 0 0 0
35 73 1 0 0 0 0
36 37 1 0 0 0 0
36 38 1 0 0 0 0
36 74 1 0 0 0 0
37 75 1 0 0 0 0
38 76 1 0 0 0 0
38 77 1 0 0 0 0
38 78 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S,5S,8R,9S,10S,13R,14S,17R)-3-[(2R,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde
4.2 InChl
InChI=1S/C29H42O9/c1-16-25(33)22(31)12-24(37-16)38-18-3-8-27(15-30)20-4-7-26(2)19(17-11-23(32)36-14-17)6-10-29(26,35)21(20)5-9-28(27,34)13-18/h11,15-16,18-22,24-25,31,33-35H,3-10,12-14H2,1-2H3/t16-,18+,19-,20+,21-,22+,24+,25-,26-,27+,28+,29+/m1/s1
4.3 InChlKey
QBILRDAMJUPXCX-AGAUEGNUSA-N
4.4 Canonical SMILES
CC1C(C(CC(O1)OC2CCC3(C4CCC5(C(CCC5(C4CCC3(C2)O)O)C6=CC(=O)OC6)C)C=O)O)O
4.5 lsomeric SMILES
C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@@]5([C@H](CC[C@@]5([C@@H]4CC[C@@]3(C2)O)O)C6=CC(=O)OC6)C)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 |
| 播娘蒿 |
Flixweed Tansymustard Seed |
Descurainia sophia |
| 长蒴黄麻 |
Jews-mallow |
Corchorus olitorius |
| 桂竹糖芥 |
Treacle Erysimum |
Erysimum cheiranthoides |
| 黄白糖芥 |
Yellowish Erysimum |
Erysimum ochroleucum |
| 黄麻叶 |
Roundpod Jute Leaf |
Corchorus capsularis |
| 黄麻子 |
Roundpod Jute Seed |
Corchorus capsularis |
| 荠菜 |
all-grass of Shepherdspurse |
Herba Capsellae |
| 糠皮毒毛旋花 |
Kombe Strophanthus |
Strophanthus kombe |
| 千年健 |
rhizome of Obscured Homalome |
Rhizoma Homalomee occultae |
| 苘麻子 |
Chingma Abutilon Seed |
Semen Abutili |
7. 相关靶点
8. 相关疾病
