3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 56 0 1 0 0 0 0 0999 V2000
-0.8051 0.1330 -1.4776 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6301 -0.9034 -2.5181 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9033 2.6209 -1.7013 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4394 -0.2369 1.4053 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7689 3.2754 0.6416 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4473 -0.1552 2.1684 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7437 -2.4713 0.6633 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1518 1.5931 -1.0536 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1590 1.0183 -2.0658 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1087 0.5199 -0.5810 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3721 2.2724 0.0573 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4146 0.6118 -0.3581 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9278 0.2001 -3.1017 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9154 1.6534 0.4264 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5946 0.0064 0.0397 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3702 -1.0789 -0.6069 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2918 -0.6431 -1.3460 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3574 -1.3904 0.5291 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2769 0.4497 1.1629 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6151 2.1041 1.5620 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8586 0.6692 0.5972 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8174 1.4997 1.9333 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1681 -1.6458 -0.9172 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7282 -1.7226 0.0443 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7399 -0.3289 1.0171 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8908 -1.4881 0.2627 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6534 -0.5617 -0.1703 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1113 -2.9871 -0.1868 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8472 -0.6231 3.3746 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0901 -2.3908 0.1992 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3819 1.8200 -2.5876 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2269 -0.2308 -3.8253 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6418 0.8159 -3.6613 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8628 -0.7031 -1.5102 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7604 -1.9522 -0.8569 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9632 -2.2136 1.1430 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2307 2.9194 2.1694 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7640 1.5701 1.1985 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6412 2.8772 -1.1219 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3630 1.8412 2.8059 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2898 -2.5503 -1.5089 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9073 -0.0810 0.7798 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1966 0.1821 -0.8312 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5940 -0.8746 -0.6372 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1108 -3.2197 -0.5389 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4317 -3.8182 -0.0299 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5331 -0.4170 4.2008 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6733 -1.7026 3.3251 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9050 -0.0987 3.5625 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1228 -2.4468 -0.8936 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6451 -3.2388 0.6097 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5615 -1.4646 0.5426 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 12 1 0 0 0 0
2 13 1 0 0 0 0
2 17 1 0 0 0 0
3 8 1 0 0 0 0
3 39 1 0 0 0 0
4 18 1 0 0 0 0
4 19 1 0 0 0 0
5 11 2 0 0 0 0
6 25 1 0 0 0 0
6 29 1 0 0 0 0
7 26 1 0 0 0 0
7 30 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
9 13 1 0 0 0 0
9 31 1 0 0 0 0
10 17 1 0 0 0 0
10 21 2 0 0 0 0
11 14 1 0 0 0 0
12 14 2 0 0 0 0
12 15 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 20 1 0 0 0 0
15 16 1 0 0 0 0
15 19 2 0 0 0 0
16 18 1 0 0 0 0
16 34 1 0 0 0 0
16 35 1 0 0 0 0
17 23 2 0 0 0 0
18 24 1 0 0 0 0
18 36 1 0 0 0 0
19 22 1 0 0 0 0
20 22 2 0 0 0 0
20 37 1 0 0 0 0
21 25 1 0 0 0 0
21 38 1 0 0 0 0
22 40 1 0 0 0 0
23 26 1 0 0 0 0
23 41 1 0 0 0 0
24 27 1 0 0 0 0
24 28 2 0 0 0 0
25 26 2 0 0 0 0
27 42 1 0 0 0 0
27 43 1 0 0 0 0
27 44 1 0 0 0 0
28 45 1 0 0 0 0
28 46 1 0 0 0 0
29 47 1 0 0 0 0
29 48 1 0 0 0 0
29 49 1 0 0 0 0
30 50 1 0 0 0 0
30 51 1 0 0 0 0
30 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,6R,13R)-13-hydroxy-16,17-dimethoxy-6-prop-1-en-2-yl-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-12-one
4.2 InChl
InChI=1S/C23H22O7/c1-11(2)16-7-13-15(29-16)6-5-12-21(13)30-20-10-28-17-9-19(27-4)18(26-3)8-14(17)23(20,25)22(12)24/h5-6,8-9,16,20,25H,1,7,10H2,2-4H3/t16-,20-,23-/m1/s1
4.3 InChlKey
JFVKWCYZKMUTLH-AYPBNUJASA-N
4.4 Canonical SMILES
CC(=C)C1CC2=C(O1)C=CC3=C2OC4COC5=CC(=C(C=C5C4(C3=O)O)OC)OC
4.5 lsomeric SMILES
CC(=C)[C@H]1CC2=C(O1)C=CC3=C2O[C@@H]4COC5=CC(=C(C=C5[C@@]4(C3=O)O)OC)OC
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 |
| 地瓜子 |
Wayaka Yambean Seed |
Pachyrhizus erosus |
| 迷迭香叶千里光 |
Rosmarin-leaf Groundsel |
Senecio rosmarinifolius |
7. 相关靶点
8. 相关疾病
