3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
66 71 0 1 0 0 0 0 0999 V2000
-3.4024 2.3172 1.8656 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9492 -2.5480 0.2302 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0183 5.3060 -0.1809 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9135 3.7227 -2.2739 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6375 1.2361 -1.2694 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7167 -3.1465 0.9387 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0755 -0.8269 1.0680 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1454 -4.4813 -1.5876 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1845 2.7326 -1.3509 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8108 -4.1028 -1.4842 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4052 1.3511 1.5040 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6899 1.1351 -0.2666 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1209 0.1585 0.8095 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3917 1.6132 -1.2103 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8632 -0.3358 -0.2065 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3571 1.9409 0.5805 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2096 -0.8819 0.1325 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2924 -1.0580 -0.3149 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6826 0.9430 -0.7960 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6152 -0.3352 -0.3460 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7581 0.9089 2.8265 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3992 3.1459 -1.3148 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0452 3.3524 0.6367 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3575 -2.5352 -0.2980 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6706 -2.1326 -0.1217 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0548 0.6401 -0.2776 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8275 -1.0138 0.1749 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2298 3.9532 -0.2358 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0008 1.6539 -0.7986 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6599 -3.4001 -0.8810 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9816 -3.1934 -0.8318 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7174 -2.3400 0.4395 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5220 -3.0955 0.1032 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0386 -0.2276 0.3850 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1333 1.0230 -0.0793 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5195 0.3523 -0.0880 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9441 -3.1002 1.5272 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1343 5.5818 0.6451 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4727 -3.7193 -0.1111 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9613 -0.5935 2.4580 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7456 -0.3249 1.5703 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1293 1.2725 -2.2238 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5178 0.5294 3.5202 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0052 0.1264 2.6871 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2744 1.7523 3.3341 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4990 3.9475 1.4228 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0403 2.9063 2.5486 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6316 -4.1782 0.1331 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0380 1.6079 0.0461 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7127 -0.7174 -0.1755 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8447 0.7169 0.8898 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0943 0.8763 -0.8572 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7550 -4.2723 -1.8884 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7326 -3.8142 -1.3706 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9824 -3.2721 1.8272 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4873 -2.4391 2.2717 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4319 -4.0688 1.5374 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9481 5.2755 1.6804 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3047 6.6626 0.6385 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0394 5.0944 0.2659 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3118 -4.2618 0.3352 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8878 -2.9592 -0.7824 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8814 -4.4398 -0.6866 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7782 -1.1217 2.9590 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0176 -0.9758 2.8625 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0608 0.4730 2.6886 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 47 1 0 0 0 0
2 25 1 0 0 0 0
2 37 1 0 0 0 0
3 28 1 0 0 0 0
3 38 1 0 0 0 0
4 22 2 0 0 0 0
5 26 2 0 0 0 0
6 32 1 0 0 0 0
6 39 1 0 0 0 0
7 34 1 0 0 0 0
7 40 1 0 0 0 0
8 30 1 0 0 0 0
8 53 1 0 0 0 0
9 29 2 0 0 0 0
10 31 1 0 0 0 0
10 54 1 0 0 0 0
11 13 1 0 0 0 0
11 16 1 0 0 0 0
11 21 1 0 0 0 0
12 14 1 0 0 0 0
12 15 1 0 0 0 0
12 16 2 0 0 0 0
13 17 1 0 0 0 0
13 26 1 0 0 0 0
13 41 1 0 0 0 0
14 19 1 0 0 0 0
14 22 1 0 0 0 0
14 42 1 0 0 0 0
15 17 1 0 0 0 0
15 18 2 0 0 0 0
16 23 1 0 0 0 0
17 25 2 0 0 0 0
18 20 1 0 0 0 0
18 24 1 0 0 0 0
19 20 2 0 0 0 0
19 29 1 0 0 0 0
20 27 1 0 0 0 0
21 43 1 0 0 0 0
21 44 1 0 0 0 0
21 45 1 0 0 0 0
22 28 1 0 0 0 0
23 28 2 0 0 0 0
23 46 1 0 0 0 0
24 30 1 0 0 0 0
24 33 2 0 0 0 0
25 31 1 0 0 0 0
26 36 1 0 0 0 0
27 32 2 0 0 0 0
27 34 1 0 0 0 0
29 35 1 0 0 0 0
30 31 2 0 0 0 0
32 33 1 0 0 0 0
33 48 1 0 0 0 0
34 35 2 0 0 0 0
35 49 1 0 0 0 0
36 50 1 0 0 0 0
36 51 1 0 0 0 0
36 52 1 0 0 0 0
37 55 1 0 0 0 0
37 56 1 0 0 0 0
37 57 1 0 0 0 0
38 58 1 0 0 0 0
38 59 1 0 0 0 0
38 60 1 0 0 0 0
39 61 1 0 0 0 0
39 62 1 0 0 0 0
39 63 1 0 0 0 0
40 64 1 0 0 0 0
40 65 1 0 0 0 0
40 66 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
16-acetyl-12,13,17-trihydroxy-7,9,14,20-tetramethoxy-17-methylhexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1,3,6,8,10,12,14,18(23),19-nonaene-5,21-dione
4.2 InChl
InChI=1S/C30H26O10/c1-10(31)25-24-21-17-11(26(33)28(35)29(24)40-6)7-14(37-3)20-15(38-4)9-13(32)19(22(17)20)23-18(21)12(30(25,2)36)8-16(39-5)27(23)34/h7-9,23,25,33,35-36H,1-6H3
4.3 InChlKey
LJZXESCNYAMPIB-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=O)C1C2=C(C(=C(C3=CC(=C4C(=CC(=O)C5=C4C3=C2C6=C(C1(C)O)C=C(C(=O)C65)OC)OC)OC)O)O)OC
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 |
| 天竺黄 |
Chinese schinzostachyum Tabasheer |
Concretio Silicea Bambusae |
7. 相关靶点
8. 相关疾病
