3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
90 93 0 1 0 0 0 0 0999 V2000
2.3328 -3.6548 -0.1471 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8763 -0.8271 0.3101 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3829 0.2291 -2.1118 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2723 -2.7928 0.5954 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6452 2.7688 -2.2204 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2337 -0.8416 -0.7609 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1875 1.7983 0.0539 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1804 1.4072 2.3319 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9807 -2.4860 1.4787 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5091 -0.0488 -4.2322 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1998 -2.8118 2.9044 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0858 0.7359 -2.2177 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1766 1.0823 2.0149 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5818 3.1768 2.8231 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6568 -0.5894 -0.5591 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7873 -1.2346 -0.6905 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7909 -1.5999 -0.2879 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0651 0.5038 -1.6036 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4582 -2.7873 0.6291 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9811 -2.1882 0.5521 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0936 2.0175 -1.1165 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9648 -0.1587 -0.7646 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0417 -3.3255 0.6209 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3149 2.6217 -0.8122 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3829 -2.6723 -1.2164 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0585 0.9593 0.3101 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8384 1.8532 0.4204 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9144 -2.0481 -2.0100 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0472 2.2516 0.0895 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3900 2.2612 1.4931 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0770 1.8493 1.5493 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1866 2.6704 -2.1014 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2404 4.1427 -0.4369 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5428 1.3390 2.8898 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9484 -1.5638 0.6753 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4465 -0.0293 -3.4460 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7614 -3.0500 1.8436 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1955 -0.2741 -1.5358 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1739 1.7580 0.9948 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1437 -1.0662 -0.0798 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8704 -0.2948 -3.8310 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2467 2.0051 2.9327 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1166 -3.6803 1.7346 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4511 -1.0863 -1.4349 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2851 2.6814 0.5969 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9744 0.9992 3.7722 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6015 -0.0936 0.4021 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3504 0.4517 -2.4231 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7633 -2.6781 1.6757 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8484 -1.5566 1.4409 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8693 0.2906 -1.7468 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1230 -3.9387 1.5157 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1212 -4.0195 -0.2127 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4006 -2.5354 -1.5889 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7817 -2.9858 -2.0710 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2033 0.4093 1.2432 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2249 -2.8865 -2.0696 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7436 -1.4217 -2.8907 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9149 -2.4830 -2.1145 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8980 1.5654 0.0429 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5328 3.2321 -0.0255 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4221 3.2781 1.9059 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8264 3.4497 -2.7865 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1719 1.7675 -2.7064 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2273 2.9251 -1.8816 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1134 4.7566 -1.2732 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2392 4.5136 -0.1711 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4092 4.3784 0.4061 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8203 3.6791 -1.9321 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1215 1.9546 3.6927 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6272 1.3992 3.0112 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2220 0.3043 3.0437 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6561 -0.3071 0.5161 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8187 -1.9041 -0.2750 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8577 -0.6397 -1.0432 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1766 -1.2812 -3.4779 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9593 -0.2642 -4.9209 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5213 0.4812 -3.4196 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8111 -2.9835 1.2590 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4885 -3.9164 2.7357 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0491 -4.6085 1.1616 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2540 -2.1156 -1.7453 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2104 -0.6634 -2.0988 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8276 -1.0580 -0.4094 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8979 3.6961 0.4736 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0442 2.6946 1.3841 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7470 2.3304 -0.3290 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2844 0.5404 4.4852 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7659 1.5021 4.3351 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4269 0.2395 3.1311 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
1 25 1 0 0 0 0
2 17 1 0 0 0 0
2 35 1 0 0 0 0
3 18 1 0 0 0 0
3 36 1 0 0 0 0
4 20 1 0 0 0 0
4 37 1 0 0 0 0
5 21 1 0 0 0 0
5 69 1 0 0 0 0
6 22 1 0 0 0 0
6 38 1 0 0 0 0
7 26 1 0 0 0 0
7 39 1 0 0 0 0
8 30 1 0 0 0 0
8 42 1 0 0 0 0
9 35 2 0 0 0 0
10 36 2 0 0 0 0
11 37 2 0 0 0 0
12 38 2 0 0 0 0
13 39 2 0 0 0 0
14 42 2 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
15 18 1 0 0 0 0
15 47 1 0 0 0 0
16 20 1 0 0 0 0
16 22 1 0 0 0 0
16 28 1 0 0 0 0
17 19 1 0 0 0 0
17 25 1 0 0 0 0
18 21 1 0 0 0 0
18 48 1 0 0 0 0
19 23 1 0 0 0 0
19 49 1 0 0 0 0
20 23 1 0 0 0 0
20 50 1 0 0 0 0
21 24 1 0 0 0 0
21 29 1 0 0 0 0
22 26 1 0 0 0 0
22 51 1 0 0 0 0
23 52 1 0 0 0 0
23 53 1 0 0 0 0
24 27 1 0 0 0 0
24 32 1 0 0 0 0
24 33 1 0 0 0 0
25 54 1 0 0 0 0
25 55 1 0 0 0 0
26 27 1 0 0 0 0
26 56 1 0 0 0 0
27 31 2 0 0 0 0
28 57 1 0 0 0 0
28 58 1 0 0 0 0
28 59 1 0 0 0 0
29 30 1 0 0 0 0
29 60 1 0 0 0 0
29 61 1 0 0 0 0
30 31 1 0 0 0 0
30 62 1 0 0 0 0
31 34 1 0 0 0 0
32 63 1 0 0 0 0
32 64 1 0 0 0 0
32 65 1 0 0 0 0
33 66 1 0 0 0 0
33 67 1 0 0 0 0
33 68 1 0 0 0 0
34 70 1 0 0 0 0
34 71 1 0 0 0 0
34 72 1 0 0 0 0
35 40 1 0 0 0 0
36 41 1 0 0 0 0
37 43 1 0 0 0 0
38 44 1 0 0 0 0
39 45 1 0 0 0 0
40 73 1 0 0 0 0
40 74 1 0 0 0 0
40 75 1 0 0 0 0
41 76 1 0 0 0 0
41 77 1 0 0 0 0
41 78 1 0 0 0 0
42 46 1 0 0 0 0
43 79 1 0 0 0 0
43 80 1 0 0 0 0
43 81 1 0 0 0 0
44 82 1 0 0 0 0
44 83 1 0 0 0 0
44 84 1 0 0 0 0
45 85 1 0 0 0 0
45 86 1 0 0 0 0
45 87 1 0 0 0 0
46 88 1 0 0 0 0
46 89 1 0 0 0 0
46 90 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1S,2S,3R,4S,7R,9S,10S,11R,12R,15S)-2,4,11,12,15-pentaacetyloxy-1-hydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-9-yl] acetate
4.2 InChl
InChI=1S/C32H44O14/c1-14-21(41-15(2)33)12-32(39)28(45-19(6)37)26-30(10,22(42-16(3)34)11-23-31(26,13-40-23)46-20(7)38)27(44-18(5)36)25(43-17(4)35)24(14)29(32,8)9/h21-23,25-28,39H,11-13H2,1-10H3/t21-,22-,23+,25+,26-,27-,28-,30+,31-,32+/m0/s1
4.3 InChlKey
CCJGGIKEFAWREN-WBPIOOJSSA-N
4.4 Canonical SMILES
CC1=C2C(C(C3(C(CC4C(C3C(C(C2(C)C)(CC1OC(=O)C)O)OC(=O)C)(CO4)OC(=O)C)OC(=O)C)C)OC(=O)C)OC(=O)C
4.5 lsomeric SMILES
CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1OC(=O)C)O)OC(=O)C)(CO4)OC(=O)C)OC(=O)C)C)OC(=O)C)OC(=O)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 |
| 云南红豆杉 |
Yunnan Yew |
Taxus yunnanensis |
7. 相关靶点
8. 相关疾病
