3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
66 69 0 1 0 0 0 0 0999 V2000
-1.2145 -2.3991 0.4906 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1701 -2.6206 -2.2275 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0912 -1.7190 1.3717 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7060 -0.2333 -0.4128 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2085 -3.9697 -1.9051 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9200 1.9390 -0.0851 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3622 0.7394 -0.3337 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5299 3.5516 -1.1964 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6158 5.1684 0.2451 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7900 -0.2711 1.2832 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1450 3.3857 1.0101 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.7277 1.6516 -0.9190 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0965 -2.0024 -0.0977 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1233 -2.8004 0.8288 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8426 -3.0822 -0.9234 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8446 -4.2451 -0.9855 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2649 -4.2840 0.4268 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0941 -1.0515 0.5893 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2639 -2.6231 2.3375 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1314 -3.4877 -0.2646 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6276 -2.8349 0.7918 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0274 1.0600 0.0984 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2513 1.5747 -0.6590 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5741 3.0196 -0.2778 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5211 -1.1077 0.7774 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3247 3.8988 -0.3333 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1685 3.2483 0.4300 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8782 4.0498 0.2908 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9252 -0.8843 0.3641 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4779 0.3258 0.5292 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8583 0.6742 0.1490 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7904 -0.3362 -0.0224 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1967 2.0057 -0.0301 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0968 -0.0061 -0.3829 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5032 2.3357 -0.3906 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4532 1.3299 -0.5670 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5219 -1.3988 -0.8161 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3056 -5.1940 -1.2789 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6976 -4.8064 0.4564 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9658 -4.8036 1.0905 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5497 -0.4006 1.2774 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3241 -1.5944 2.6950 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5885 -3.0792 2.8561 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1676 -3.1225 2.7045 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6583 -4.3584 -0.6445 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4635 -3.3847 -2.7529 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5179 -3.1501 1.3171 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8329 -4.7142 -1.8656 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2745 0.9868 1.1675 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0988 1.4986 -1.7428 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0401 3.0607 0.7144 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0535 4.0638 -1.3842 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4023 3.1652 1.5001 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9757 5.0589 0.6996 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5602 4.1205 -0.7547 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1207 -0.1721 -0.5719 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4453 -1.7227 -0.0843 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7026 4.4726 -0.9361 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9089 5.7828 -0.0143 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8956 1.1372 0.9606 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2284 2.4887 0.6436 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5639 -1.3865 0.1312 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4672 2.8005 0.1020 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8342 -0.7933 -0.5145 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7680 3.3802 -0.5314 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7969 2.6182 -1.0034 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 25 1 0 0 0 0
2 15 1 0 0 0 0
2 46 1 0 0 0 0
3 18 1 0 0 0 0
3 21 1 0 0 0 0
4 18 1 0 0 0 0
4 22 1 0 0 0 0
5 16 1 0 0 0 0
5 48 1 0 0 0 0
6 22 1 0 0 0 0
6 27 1 0 0 0 0
7 23 1 0 0 0 0
7 56 1 0 0 0 0
8 24 1 0 0 0 0
8 58 1 0 0 0 0
9 26 1 0 0 0 0
9 59 1 0 0 0 0
10 25 2 0 0 0 0
11 28 1 0 0 0 0
11 61 1 0 0 0 0
12 36 1 0 0 0 0
12 66 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 18 1 0 0 0 0
13 37 1 0 0 0 0
14 17 1 0 0 0 0
14 19 1 0 0 0 0
15 16 1 0 0 0 0
15 20 1 0 0 0 0
16 17 1 0 0 0 0
16 38 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
18 41 1 0 0 0 0
19 42 1 0 0 0 0
19 43 1 0 0 0 0
19 44 1 0 0 0 0
20 21 2 0 0 0 0
20 45 1 0 0 0 0
21 47 1 0 0 0 0
22 23 1 0 0 0 0
22 49 1 0 0 0 0
23 24 1 0 0 0 0
23 50 1 0 0 0 0
24 26 1 0 0 0 0
24 51 1 0 0 0 0
25 29 1 0 0 0 0
26 27 1 0 0 0 0
26 52 1 0 0 0 0
27 28 1 0 0 0 0
27 53 1 0 0 0 0
28 54 1 0 0 0 0
28 55 1 0 0 0 0
29 30 2 0 0 0 0
29 57 1 0 0 0 0
30 31 1 0 0 0 0
30 60 1 0 0 0 0
31 32 2 0 0 0 0
31 33 1 0 0 0 0
32 34 1 0 0 0 0
32 62 1 0 0 0 0
33 35 2 0 0 0 0
33 63 1 0 0 0 0
34 36 2 0 0 0 0
34 64 1 0 0 0 0
35 36 1 0 0 0 0
35 65 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1S,4aS,5R,7S,7aS)-4a,5-dihydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-7-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
4.2 InChl
InChI=1S/C24H30O12/c1-23(36-16(28)7-4-12-2-5-13(26)6-3-12)10-15(27)24(32)8-9-33-22(20(23)24)35-21-19(31)18(30)17(29)14(11-25)34-21/h2-9,14-15,17-22,25-27,29-32H,10-11H2,1H3/b7-4+/t14-,15-,17-,18+,19-,20-,21+,22+,23+,24-/m1/s1
4.3 InChlKey
AZKQDXZMKREFDY-CBLWINFVSA-N
4.4 Canonical SMILES
CC1(CC(C2(C1C(OC=C2)OC3C(C(C(C(O3)CO)O)O)O)O)O)OC(=O)C=CC4=CC=C(C=C4)O
4.5 lsomeric SMILES
C[C@@]1(C[C@H]([C@]2([C@@H]1[C@@H](OC=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)OC(=O)/C=C/C4=CC=C(C=C4)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 |
| 南非钩麻 |
Devil’s Clow |
Harpagophytum procumbens |
7. 相关靶点
8. 相关疾病
