3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
85 88 0 1 0 0 0 0 0999 V2000
1.6280 0.5252 2.6110 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0277 0.8053 1.2535 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8455 1.3063 1.9338 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8118 0.4253 -0.9516 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3084 1.5611 -0.8037 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4937 0.2270 0.4706 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7917 -0.6960 0.4993 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3411 1.1259 0.2731 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7896 -0.1137 -0.5769 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8970 0.8349 -1.9812 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4473 -0.0664 1.5783 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5150 2.1129 0.1133 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6859 0.9757 1.6441 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2642 1.7785 -1.9968 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1447 -0.0587 -1.9784 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2538 -0.6919 -0.5451 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4989 2.4708 -1.3923 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4744 -0.5722 1.8975 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1751 -0.8947 -1.4750 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3165 2.9603 -0.4828 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4388 -2.1877 0.2892 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8183 -0.5665 0.9021 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8705 1.5435 0.5230 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.8918 -1.1526 1.9644 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1634 0.1289 -1.4999 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3551 -2.1554 -1.0193 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1295 0.2088 -0.2117 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9703 2.5751 0.2554 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5021 -0.4176 0.0652 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6993 -1.6678 -0.7472 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4475 -2.9372 -0.3753 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6671 -4.1480 -1.2375 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9176 -3.2390 1.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8980 1.2093 0.7456 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6857 0.1331 -0.0016 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9107 0.9478 -0.3097 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4702 0.8535 -2.9919 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2493 1.8521 -1.7837 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9273 -0.0891 2.5629 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0074 -1.0619 1.4533 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3086 3.0116 0.7098 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2971 1.9370 1.9961 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8190 2.3740 -2.8005 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6039 0.8392 -2.4396 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8398 0.3766 -2.7035 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9121 -1.0576 -2.3554 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3913 2.2031 -1.9627 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3978 3.5586 -1.4965 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5044 0.4800 2.2069 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8725 -1.0880 2.6561 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5110 -1.3586 -0.7635 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9162 -1.6528 -1.7223 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3645 -0.7434 -2.4134 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8510 3.3608 -1.3506 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0123 2.9471 0.3571 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4338 3.7148 -0.2290 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4280 -2.4266 0.6284 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0877 -2.8597 0.8568 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5205 -2.5020 -0.7524 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7972 -1.0556 0.9687 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8677 -2.2434 1.8845 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2965 -0.9293 2.9601 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2201 -0.1130 -1.3345 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9517 -0.0851 -2.5527 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0441 1.2068 -1.3453 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4056 -2.4579 -1.1117 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8983 -2.8653 -0.3303 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8948 -2.2934 -2.0029 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1670 0.4610 3.4648 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4244 -0.5545 0.1310 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0083 0.3077 -1.2949 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8943 2.3087 0.7815 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2057 2.6846 -0.8070 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6862 3.5594 0.6467 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1864 1.2856 1.2205 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6736 2.1532 2.3799 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6450 -0.5956 1.1356 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2999 0.2756 -0.2258 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0744 -1.5019 -1.7561 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7231 -4.6779 -1.4000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0716 -3.8764 -2.2180 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3762 -4.8322 -0.7607 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5694 -2.3658 1.5563 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6895 -3.7356 1.5980 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0584 -3.9154 0.9269 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 69 1 0 0 0 0
2 22 1 0 0 0 0
2 75 1 0 0 0 0
3 23 1 0 0 0 0
3 76 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 10 1 0 0 0 0
4 19 1 0 0 0 0
5 8 1 0 0 0 0
5 14 1 0 0 0 0
5 20 1 0 0 0 0
6 7 1 0 0 0 0
6 11 1 0 0 0 0
6 34 1 0 0 0 0
7 9 1 0 0 0 0
7 18 1 0 0 0 0
7 21 1 0 0 0 0
8 12 1 0 0 0 0
8 13 1 0 0 0 0
8 35 1 0 0 0 0
9 15 1 0 0 0 0
9 16 1 0 0 0 0
9 36 1 0 0 0 0
10 15 1 0 0 0 0
10 37 1 0 0 0 0
10 38 1 0 0 0 0
11 13 1 0 0 0 0
11 39 1 0 0 0 0
11 40 1 0 0 0 0
12 17 1 0 0 0 0
12 23 1 0 0 0 0
12 41 1 0 0 0 0
13 42 1 0 0 0 0
14 17 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
15 45 1 0 0 0 0
15 46 1 0 0 0 0
16 22 1 0 0 0 0
16 25 1 0 0 0 0
16 26 1 0 0 0 0
17 47 1 0 0 0 0
17 48 1 0 0 0 0
18 24 1 0 0 0 0
18 49 1 0 0 0 0
18 50 1 0 0 0 0
19 51 1 0 0 0 0
19 52 1 0 0 0 0
19 53 1 0 0 0 0
20 54 1 0 0 0 0
20 55 1 0 0 0 0
20 56 1 0 0 0 0
21 57 1 0 0 0 0
21 58 1 0 0 0 0
21 59 1 0 0 0 0
22 24 1 0 0 0 0
22 60 1 0 0 0 0
23 27 1 0 0 0 0
23 28 1 0 0 0 0
24 61 1 0 0 0 0
24 62 1 0 0 0 0
25 63 1 0 0 0 0
25 64 1 0 0 0 0
25 65 1 0 0 0 0
26 66 1 0 0 0 0
26 67 1 0 0 0 0
26 68 1 0 0 0 0
27 29 1 0 0 0 0
27 70 1 0 0 0 0
27 71 1 0 0 0 0
28 72 1 0 0 0 0
28 73 1 0 0 0 0
28 74 1 0 0 0 0
29 30 1 0 0 0 0
29 77 1 0 0 0 0
29 78 1 0 0 0 0
30 31 2 0 0 0 0
30 79 1 0 0 0 0
31 32 1 0 0 0 0
31 33 1 0 0 0 0
32 80 1 0 0 0 0
32 81 1 0 0 0 0
32 82 1 0 0 0 0
33 83 1 0 0 0 0
33 84 1 0 0 0 0
33 85 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3R,5R,8R,9R,10R,12R,13R,14R,17S)-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12-diol
4.2 InChl
InChI=1S/C30H52O3/c1-19(2)10-9-14-30(8,33)20-11-16-29(7)25(20)21(31)18-23-27(5)15-13-24(32)26(3,4)22(27)12-17-28(23,29)6/h10,20-25,31-33H,9,11-18H2,1-8H3/t20-,21+,22-,23+,24+,25-,27-,28+,29+,30-/m0/s1
4.3 InChlKey
PYXFVCFISTUSOO-WMQFBVARSA-N
4.4 Canonical SMILES
CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@H](C4(C)C)O)C)C)O)C)O)C
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 |
| 红花皮 |
Japanese White Birch Bark |
Betula platyphylla |
| 桦木皮 |
Asian White Birch Bark Equivalent plant: Betula pl |
Betula platyphylla var. japonica |
7. 相关靶点
8. 相关疾病
