3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
71 74 0 1 0 0 0 0 0999 V2000
1.2844 -0.9879 1.4415 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6417 -2.9959 0.7367 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0678 0.9884 0.5380 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7453 -1.2190 0.2804 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5357 1.4240 0.3682 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5710 4.7429 -0.6582 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5487 -3.8512 -0.2474 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0148 1.9390 -0.2633 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3899 -1.0637 -1.9969 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2038 0.0024 -0.7722 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0467 -1.3531 0.0581 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2623 1.1146 -0.1147 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2487 0.6725 -0.0468 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1339 -2.4837 -0.2632 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4377 -1.8075 -0.0311 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6923 0.4818 -0.7438 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4125 -0.7571 0.5250 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5579 -1.8597 -0.2931 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1764 1.7271 0.7127 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6851 -0.6060 -1.1485 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4271 2.5150 -0.7892 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8041 -0.1684 -2.2669 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8862 -3.2553 -1.5786 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2117 -3.5840 0.8414 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8325 3.1147 0.2652 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6558 3.4220 -0.3705 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0614 1.6451 2.2458 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5292 4.3438 0.3850 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9147 -3.4858 0.7332 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7208 5.3008 -0.1893 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3494 1.4453 0.6370 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0966 -1.3236 -1.0325 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4448 -3.5165 2.1346 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8444 1.2547 2.0388 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5085 -1.8158 -1.1351 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5808 1.2540 0.9277 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6011 0.7239 -1.0795 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6376 -2.0894 -1.0645 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8009 1.3101 -1.4568 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2900 -0.7355 1.6119 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8853 -1.6227 0.7273 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2784 -2.6020 -0.6630 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5266 -0.8705 -2.1999 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7270 -0.2764 -1.1037 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3949 2.9520 -0.5216 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3855 2.4446 -1.8787 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3549 -0.9538 -2.7731 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0265 0.7345 -2.8448 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2495 -0.3749 -2.4175 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5225 -4.1490 -1.6249 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1375 -2.6895 -2.4734 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8548 -3.6079 -1.6631 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0876 -4.2280 0.6905 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3427 -4.2468 0.8290 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3037 -3.1583 1.8456 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1636 -0.5838 1.5153 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4935 0.7180 2.6361 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6322 2.4510 2.7243 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0246 1.7301 2.5862 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1184 2.0031 0.8886 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4958 4.5149 0.8367 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8149 6.3668 -0.3365 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0598 -2.6798 2.7229 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1603 -4.4594 2.6074 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5349 -3.4327 2.1095 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8417 0.1919 2.2928 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2158 1.8178 2.7330 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8694 1.6287 2.1153 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5852 -2.5181 -1.9694 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8111 -2.3417 -0.2251 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1751 -0.9655 -1.2972 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 56 1 0 0 0 0
2 15 1 0 0 0 0
2 29 1 0 0 0 0
3 16 1 0 0 0 0
3 31 1 0 0 0 0
4 17 1 0 0 0 0
4 32 1 0 0 0 0
5 19 1 0 0 0 0
5 60 1 0 0 0 0
6 26 1 0 0 0 0
6 30 1 0 0 0 0
7 29 2 0 0 0 0
8 31 2 0 0 0 0
9 32 2 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 16 1 0 0 0 0
10 22 1 0 0 0 0
11 14 1 0 0 0 0
11 15 1 0 0 0 0
12 13 1 0 0 0 0
12 21 1 0 0 0 0
12 36 1 0 0 0 0
13 17 1 0 0 0 0
13 19 1 0 0 0 0
13 37 1 0 0 0 0
14 18 1 0 0 0 0
14 23 1 0 0 0 0
14 24 1 0 0 0 0
15 17 1 0 0 0 0
15 38 1 0 0 0 0
16 20 1 0 0 0 0
16 39 1 0 0 0 0
17 40 1 0 0 0 0
18 20 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
19 25 1 0 0 0 0
19 27 1 0 0 0 0
20 43 1 0 0 0 0
20 44 1 0 0 0 0
21 26 1 0 0 0 0
21 45 1 0 0 0 0
21 46 1 0 0 0 0
22 47 1 0 0 0 0
22 48 1 0 0 0 0
22 49 1 0 0 0 0
23 50 1 0 0 0 0
23 51 1 0 0 0 0
23 52 1 0 0 0 0
24 53 1 0 0 0 0
24 54 1 0 0 0 0
24 55 1 0 0 0 0
25 26 2 0 0 0 0
25 28 1 0 0 0 0
27 57 1 0 0 0 0
27 58 1 0 0 0 0
27 59 1 0 0 0 0
28 30 2 0 0 0 0
28 61 1 0 0 0 0
29 33 1 0 0 0 0
30 62 1 0 0 0 0
31 34 1 0 0 0 0
32 35 1 0 0 0 0
33 63 1 0 0 0 0
33 64 1 0 0 0 0
33 65 1 0 0 0 0
34 66 1 0 0 0 0
34 67 1 0 0 0 0
34 68 1 0 0 0 0
35 69 1 0 0 0 0
35 70 1 0 0 0 0
35 71 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1S,4aR,5S,6R,6aS,7S,11aS,11bS)-5,6-diacetyloxy-4a,7-dihydroxy-4,4,7,11b-tetramethyl-1,2,3,5,6,6a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-1-yl] acetate
4.2 InChl
InChI=1S/C26H36O9/c1-13(27)33-19-8-10-23(4,5)26(31)22(35-15(3)29)21(34-14(2)28)20-17(24(19,26)6)12-18-16(9-11-32-18)25(20,7)30/h9,11,17,19-22,30-31H,8,10,12H2,1-7H3/t17-,19-,20-,21+,22-,24-,25+,26+/m0/s1
4.3 InChlKey
ZMDJQZBKCANBDV-GZEDFXFRSA-N
4.4 Canonical SMILES
CC(=O)OC1CCC(C2(C1(C3CC4=C(C=CO4)C(C3C(C2OC(=O)C)OC(=O)C)(C)O)C)O)(C)C
4.5 lsomeric SMILES
CC(=O)O[C@H]1CCC([C@]2([C@]1([C@H]3CC4=C(C=CO4)[C@@]([C@@H]3[C@H]([C@@H]2OC(=O)C)OC(=O)C)(C)O)C)O)(C)C
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 |
| 苦石莲 |
Whiteflower Caesalpinia |
Caesalpinia minax |
7. 相关靶点
8. 相关疾病
