3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
93 97 0 1 0 0 0 0 0999 V2000
3.1259 -1.0631 -2.2929 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7061 1.0287 0.5425 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6215 -0.0213 1.1880 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9751 -1.4104 -1.0529 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0010 3.2361 -0.6483 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1116 3.5775 1.1811 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1914 -2.6955 0.1274 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9426 0.7920 0.0517 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8246 0.6272 1.4390 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6233 -2.1300 -3.1413 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0109 4.9061 -2.2445 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0152 0.9168 -1.1949 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0418 1.8691 -0.4390 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3212 -0.5920 -0.7001 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8083 3.4277 -0.5651 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8137 -0.9997 -0.9010 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4345 1.3824 -0.8155 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5059 1.4429 -0.6955 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7666 0.0085 -0.2338 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3988 -1.7014 -1.2818 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3270 3.7625 -0.2222 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6605 2.8945 -1.0050 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1367 0.9945 -2.7393 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1142 -2.4318 -0.4171 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6741 -3.0407 -0.5915 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1090 -3.5437 -0.7500 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7125 4.1767 0.4566 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1752 4.0044 -1.9476 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3799 -4.0690 -2.1662 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3153 -4.6699 0.2331 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0051 0.7591 0.8335 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7365 0.3121 1.9015 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8523 -1.9204 -1.9601 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5522 4.2653 -1.3537 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1843 -4.5404 1.5577 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1534 0.4084 2.2687 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4377 0.2383 3.3683 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9511 4.5099 -0.8750 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1639 -2.1998 -1.3229 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4113 0.0954 2.7837 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0347 0.3915 3.1018 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3363 -2.1156 -2.0741 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2239 -2.5468 0.0268 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5507 -0.2342 4.1319 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1742 0.0617 4.4500 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5685 -2.3781 -1.4757 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4563 -2.8094 0.6252 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4323 -0.2512 4.9649 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6286 -2.7251 -0.1261 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8674 1.6679 0.6300 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1384 -0.5921 0.3850 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1456 0.8782 -1.4800 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1868 2.1039 -0.1522 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7638 1.5447 -1.7540 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7970 -0.2510 -0.5144 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5910 -1.8020 -2.3546 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1293 4.8237 -0.4165 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5365 3.1038 -2.0709 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1695 0.9861 -3.0905 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6771 1.8831 -3.1692 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6181 0.1614 -3.2223 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0271 -3.7982 -0.9699 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3967 -2.9159 0.4645 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7629 4.1831 0.1472 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6623 3.7246 1.4532 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4078 5.2258 0.5523 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5103 3.6843 -2.7471 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1982 3.7438 -2.2367 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1192 5.1001 -1.9316 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0815 -1.2154 -2.3889 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4248 -4.3831 -2.2803 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1908 -3.3144 -2.9350 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7447 -4.9316 -2.4008 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8262 3.7643 1.3580 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5732 -5.6536 -0.1530 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9359 -3.5956 2.0280 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3402 -5.3961 2.2062 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3325 0.5103 3.9353 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1511 -0.7817 3.6366 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6392 0.9413 3.6188 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5585 3.6154 -1.0341 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3900 5.3352 -1.4429 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9376 4.7831 0.1831 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2956 0.1059 2.1520 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0366 0.6273 2.7434 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3066 -1.8433 -3.1258 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3267 -2.6322 0.6337 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5303 -0.4775 4.5329 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3035 0.0479 5.0990 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4814 -2.3116 -2.0602 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5030 -3.0818 1.6756 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5408 -0.5080 6.0146 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5880 -2.9296 0.3400 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 70 1 0 0 0 0
2 17 1 0 0 0 0
2 31 1 0 0 0 0
3 19 1 0 0 0 0
3 32 1 0 0 0 0
4 20 1 0 0 0 0
4 33 1 0 0 0 0
5 22 1 0 0 0 0
5 34 1 0 0 0 0
6 21 1 0 0 0 0
6 74 1 0 0 0 0
7 24 2 0 0 0 0
8 31 2 0 0 0 0
9 32 2 0 0 0 0
10 33 2 0 0 0 0
11 34 2 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 17 1 0 0 0 0
12 23 1 0 0 0 0
13 15 1 0 0 0 0
13 18 1 0 0 0 0
13 50 1 0 0 0 0
14 16 1 0 0 0 0
14 20 1 0 0 0 0
14 51 1 0 0 0 0
15 21 1 0 0 0 0
15 27 1 0 0 0 0
15 28 1 0 0 0 0
16 19 1 0 0 0 0
16 24 1 0 0 0 0
17 22 1 0 0 0 0
17 52 1 0 0 0 0
18 19 1 0 0 0 0
18 53 1 0 0 0 0
18 54 1 0 0 0 0
19 55 1 0 0 0 0
20 25 1 0 0 0 0
20 56 1 0 0 0 0
21 22 1 0 0 0 0
21 57 1 0 0 0 0
22 58 1 0 0 0 0
23 59 1 0 0 0 0
23 60 1 0 0 0 0
23 61 1 0 0 0 0
24 26 1 0 0 0 0
25 26 1 0 0 0 0
25 62 1 0 0 0 0
25 63 1 0 0 0 0
26 29 1 0 0 0 0
26 30 1 0 0 0 0
27 64 1 0 0 0 0
27 65 1 0 0 0 0
27 66 1 0 0 0 0
28 67 1 0 0 0 0
28 68 1 0 0 0 0
28 69 1 0 0 0 0
29 71 1 0 0 0 0
29 72 1 0 0 0 0
29 73 1 0 0 0 0
30 35 2 0 0 0 0
30 75 1 0 0 0 0
31 36 1 0 0 0 0
32 37 1 0 0 0 0
33 39 1 0 0 0 0
34 38 1 0 0 0 0
35 76 1 0 0 0 0
35 77 1 0 0 0 0
36 40 2 0 0 0 0
36 41 1 0 0 0 0
37 78 1 0 0 0 0
37 79 1 0 0 0 0
37 80 1 0 0 0 0
38 81 1 0 0 0 0
38 82 1 0 0 0 0
38 83 1 0 0 0 0
39 42 2 0 0 0 0
39 43 1 0 0 0 0
40 44 1 0 0 0 0
40 84 1 0 0 0 0
41 45 2 0 0 0 0
41 85 1 0 0 0 0
42 46 1 0 0 0 0
42 86 1 0 0 0 0
43 47 2 0 0 0 0
43 87 1 0 0 0 0
44 48 2 0 0 0 0
44 88 1 0 0 0 0
45 48 1 0 0 0 0
45 89 1 0 0 0 0
46 49 2 0 0 0 0
46 90 1 0 0 0 0
47 49 1 0 0 0 0
47 91 1 0 0 0 0
48 92 1 0 0 0 0
49 93 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2R,4R,4aS,4bS,5R,6S,7S,8aS,10R,10aR)-6,10-diacetyloxy-5-benzoyloxy-2-ethenyl-7,10a-dihydroxy-2,4b,8,8-tetramethyl-1-oxo-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-4-yl] benzoate
4.2 InChl
InChI=1S/C38H44O11/c1-8-36(6)20-25(48-32(42)23-15-11-9-12-16-23)29-37(7)26(19-27(46-21(2)39)38(29,45)34(36)44)35(4,5)30(41)28(47-22(3)40)31(37)49-33(43)24-17-13-10-14-18-24/h8-18,25-31,41,45H,1,19-20H2,2-7H3/t25-,26+,27-,28+,29-,30-,31+,36+,37+,38+/m1/s1
4.3 InChlKey
HIBFBUSEUDRQMX-OFUWLHILSA-N
4.4 Canonical SMILES
CC(=O)OC1CC2C(C(C(C(C2(C3C1(C(=O)C(CC3OC(=O)C4=CC=CC=C4)(C)C=C)O)C)OC(=O)C5=CC=CC=C5)OC(=O)C)O)(C)C
4.5 lsomeric SMILES
CC(=O)O[C@@H]1C[C@@H]2[C@@]([C@@H]3[C@@]1(C(=O)[C@@](C[C@H]3OC(=O)C4=CC=CC=C4)(C)C=C)O)([C@H]([C@H]([C@H](C2(C)C)O)OC(=O)C)OC(=O)C5=CC=CC=C5)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 |
| 猫须草 |
Spicate Clerodendranthus |
Clerodendranthus spicatus |
| 雄蕊装鼠尾草 |
Big-flowered Javatea |
Orthosiphon stamineus |
7. 相关靶点
8. 相关疾病
