3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 58 0 1 0 0 0 0 0999 V2000
-3.3839 0.0145 -0.7676 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5768 0.6094 1.3392 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2449 -0.1678 0.6202 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5604 -1.4185 -1.8945 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9821 -0.3253 2.5003 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5984 -0.8347 -3.2612 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5153 2.5495 -0.2605 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7820 -2.2291 0.7531 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1623 2.7886 0.3632 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5970 -2.3393 0.0599 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8242 -0.4458 -0.7863 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8339 -3.1632 1.5176 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4573 3.4962 -1.0256 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9486 -0.6864 0.3189 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.7109 -0.5227 -1.1823 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8967 0.0692 1.1313 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2519 -0.8197 -1.5369 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4843 -0.2355 0.6324 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9625 -0.5499 -3.0101 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2541 0.4927 1.0296 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4540 0.2171 0.4090 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8459 0.1059 0.0817 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7412 -0.8763 0.8991 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8040 1.4333 0.2355 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5447 1.5890 0.5395 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6165 -0.7399 1.2109 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4866 -1.1169 0.2598 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5622 1.2088 -0.4118 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8220 -1.2294 -0.0520 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4248 -2.1805 1.0887 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5196 -0.1466 -0.5351 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9228 1.0873 -0.7276 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8718 2.5095 -0.5988 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8659 -1.8366 -0.4061 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1513 3.6933 1.4666 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9660 -1.7464 0.6010 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9815 0.4964 -1.4850 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0940 1.1473 1.0990 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0011 -1.8688 -1.3289 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2408 -1.2854 0.8411 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1371 0.5002 -3.2671 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5721 -1.1794 -3.6647 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8875 -0.6582 0.0794 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3227 -2.3258 -1.6378 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8112 -1.2813 2.5503 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1694 -1.5849 1.6125 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0670 -0.2757 -2.6687 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5000 1.9222 -1.1100 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1806 -2.4281 -1.2735 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6070 -1.9602 0.3920 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6765 4.6043 1.1672 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1242 3.9550 1.7401 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6695 3.2570 2.3263 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 18 1 0 0 0 0
2 18 1 0 0 0 0
2 20 1 0 0 0 0
3 14 1 0 0 0 0
3 43 1 0 0 0 0
4 15 1 0 0 0 0
4 44 1 0 0 0 0
5 16 1 0 0 0 0
5 45 1 0 0 0 0
6 19 1 0 0 0 0
6 47 1 0 0 0 0
7 24 1 0 0 0 0
7 33 1 0 0 0 0
8 27 1 0 0 0 0
8 30 1 0 0 0 0
9 25 1 0 0 0 0
9 35 1 0 0 0 0
10 29 1 0 0 0 0
10 34 1 0 0 0 0
11 31 1 0 0 0 0
11 34 1 0 0 0 0
12 30 2 0 0 0 0
13 33 2 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
14 36 1 0 0 0 0
15 17 1 0 0 0 0
15 37 1 0 0 0 0
16 18 1 0 0 0 0
16 38 1 0 0 0 0
17 19 1 0 0 0 0
17 39 1 0 0 0 0
18 40 1 0 0 0 0
19 41 1 0 0 0 0
19 42 1 0 0 0 0
20 25 2 0 0 0 0
20 26 1 0 0 0 0
21 22 1 0 0 0 0
21 23 1 0 0 0 0
21 24 2 0 0 0 0
22 27 2 0 0 0 0
22 28 1 0 0 0 0
23 26 2 0 0 0 0
23 30 1 0 0 0 0
24 25 1 0 0 0 0
26 46 1 0 0 0 0
27 29 1 0 0 0 0
28 32 2 0 0 0 0
28 33 1 0 0 0 0
29 31 2 0 0 0 0
31 32 1 0 0 0 0
32 48 1 0 0 0 0
34 49 1 0 0 0 0
34 50 1 0 0 0 0
35 51 1 0 0 0 0
35 52 1 0 0 0 0
35 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
12-methoxy-13-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5,10,17-tetraoxapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2(6),7,11(19),12,14-hexaene-9,16-dione
4.2 InChl
InChI=1S/C22H18O13/c1-29-16-9(32-22-15(26)14(25)13(24)10(4-23)33-22)3-7-11-12-6(20(27)34-18(11)16)2-8-17(31-5-30-8)19(12)35-21(7)28/h2-3,10,13-15,22-26H,4-5H2,1H3/t10-,13-,14+,15-,22-/m1/s1
4.3 InChlKey
MSBCRZZTWJVLJV-CGWYSGAGSA-N
4.4 Canonical SMILES
COC1=C(C=C2C3=C1OC(=O)C4=CC5=C(C(=C43)OC2=O)OCO5)OC6C(C(C(C(O6)CO)O)O)O
4.5 lsomeric SMILES
COC1=C(C=C2C3=C1OC(=O)C4=CC5=C(C(=C43)OC2=O)OCO5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)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 |
| 萍逢草 |
- |
- |
| 喜树 |
Common Camptotheac |
Camptotheca acuminata |
| 紫薯 |
Chinese Tupelo |
Nyssa sinensis |
7. 相关靶点
8. 相关疾病
