3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
71 73 0 1 0 0 0 0 0999 V2000
-3.3222 -0.5085 -1.5984 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8379 1.8099 1.6834 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0829 0.5220 -0.2188 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7266 -2.7734 2.1912 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3329 2.7165 -0.5602 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2443 -3.1447 -0.3845 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2735 -0.0807 -3.6119 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9515 2.4744 1.0090 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9609 2.1043 2.5451 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1130 -2.1943 1.0685 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3068 -1.3896 0.4347 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2315 -0.8357 -1.1388 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0310 -1.2231 1.4644 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8347 -0.3380 1.4281 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0503 -0.8199 -1.0020 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7474 0.4605 2.1559 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6891 0.5161 -0.5146 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9464 -0.6444 -1.9973 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4862 -1.6591 1.3351 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3085 -0.0330 2.0404 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0914 0.5097 -1.5370 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0023 -1.9676 -0.0845 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3386 1.7068 -1.4182 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7762 -3.3716 0.1218 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5886 -2.8906 2.3821 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8168 1.8491 -1.5858 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1848 0.4076 -1.1143 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3309 -1.3715 -2.1002 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6691 0.9067 2.7167 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2734 -0.1556 -2.9107 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5708 1.6826 0.3114 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0812 2.3662 1.7360 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6613 0.1378 -3.3942 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0048 1.8586 -0.0872 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2265 3.3723 0.6347 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1410 -2.0983 0.3079 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5821 0.2602 0.8989 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4134 -0.8718 2.1952 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6496 -1.6305 -1.6144 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9925 0.4810 3.2273 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1679 0.6808 0.4280 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3914 -1.5792 -2.0679 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2247 -0.4202 -3.0378 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1811 -0.9139 1.7162 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8044 1.5528 -2.4005 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7422 2.6573 -1.0572 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3112 -3.0625 -0.8103 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6883 -3.9183 -0.1501 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1166 -4.1087 0.5875 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8201 -2.1847 3.1862 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8203 -3.5668 2.7752 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4891 -3.4902 2.2034 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6234 2.3343 -2.5504 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6949 1.3255 -0.8382 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2292 -1.6780 -1.5516 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9805 -2.2474 -2.6598 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6279 -0.6146 -2.8341 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2250 1.3130 3.6333 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9077 1.7492 2.0617 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5969 0.4313 3.0383 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4103 -3.5795 1.7547 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4587 3.1649 -0.9035 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0852 0.9674 -2.8226 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2843 -0.7549 -3.2981 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6245 0.4251 -4.4489 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0816 1.9144 -1.1760 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6012 1.0285 0.2994 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3875 2.7911 0.3374 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4357 2.8634 -0.3084 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3195 3.9771 0.5522 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0552 4.0459 0.8714 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 30 1 0 0 0 0
2 16 1 0 0 0 0
2 32 1 0 0 0 0
3 17 1 0 0 0 0
3 31 1 0 0 0 0
4 19 1 0 0 0 0
4 61 1 0 0 0 0
5 26 1 0 0 0 0
5 62 1 0 0 0 0
6 22 2 0 0 0 0
7 30 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 13 1 0 0 0 0
10 24 1 0 0 0 0
10 25 1 0 0 0 0
11 14 1 0 0 0 0
11 15 1 0 0 0 0
11 36 1 0 0 0 0
12 17 1 0 0 0 0
12 18 1 0 0 0 0
12 22 1 0 0 0 0
12 28 1 0 0 0 0
13 19 1 0 0 0 0
13 20 2 0 0 0 0
14 16 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 27 1 0 0 0 0
15 39 1 0 0 0 0
16 20 1 0 0 0 0
16 40 1 0 0 0 0
17 23 1 0 0 0 0
17 41 1 0 0 0 0
18 21 1 0 0 0 0
18 42 1 0 0 0 0
18 43 1 0 0 0 0
19 22 1 0 0 0 0
19 44 1 0 0 0 0
20 29 1 0 0 0 0
21 26 1 0 0 0 0
21 27 2 0 0 0 0
23 26 1 0 0 0 0
23 45 1 0 0 0 0
23 46 1 0 0 0 0
24 47 1 0 0 0 0
24 48 1 0 0 0 0
24 49 1 0 0 0 0
25 50 1 0 0 0 0
25 51 1 0 0 0 0
25 52 1 0 0 0 0
26 53 1 0 0 0 0
27 54 1 0 0 0 0
28 55 1 0 0 0 0
28 56 1 0 0 0 0
28 57 1 0 0 0 0
29 58 1 0 0 0 0
29 59 1 0 0 0 0
29 60 1 0 0 0 0
30 33 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
[(1E,3S,4R,6S,9R,11S,12S,14S)-3,12-diacetyloxy-9,14-dihydroxy-7,11,16,16-tetramethyl-10-oxo-6-tricyclo[9.3.1.14,8]hexadeca-1,7-dienyl] acetate
4.2 InChl
InChI=1S/C26H36O9/c1-12-19(33-13(2)27)9-17-20(34-14(3)28)8-16-11-26(7,21(10-18(16)30)35-15(4)29)24(32)23(31)22(12)25(17,5)6/h8,17-21,23,30-31H,9-11H2,1-7H3/b16-8+/t17-,18-,19-,20-,21-,23+,26-/m0/s1
4.3 InChlKey
ZUIZFJGNEDXNJD-MKSBNKCPSA-N
4.4 Canonical SMILES
CC1=C2C(C(=O)C3(CC(=CC(C(C2(C)C)CC1OC(=O)C)OC(=O)C)C(CC3OC(=O)C)O)C)O
4.5 lsomeric SMILES
CC1=C2[C@H](C(=O)[C@]3(C/C(=C\[C@@H]([C@@H](C2(C)C)C[C@@H]1OC(=O)C)OC(=O)C)/[C@H](C[C@@H]3OC(=O)C)O)C)O
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 |
| 杂交介质红豆杉 |
Media Yew (hybrid) |
Ta xus x media |
| 紫杉 |
Japanese Yew |
Taxus cuspidata |
7. 相关靶点
8. 相关疾病
