3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
92 95 0 1 0 0 0 0 0999 V2000
-0.3699 -3.6748 0.2470 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8570 1.0374 0.7301 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1895 1.8543 2.5867 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2929 1.2428 -1.9960 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7403 0.1184 1.9528 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3276 -0.0107 -2.2939 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1591 -4.8479 -0.6245 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4187 0.1551 -0.7256 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7682 3.6367 2.2132 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2141 3.2279 -2.4780 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3967 -1.2085 2.8657 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8790 -0.2989 1.3408 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6786 -1.2854 0.9276 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6054 -2.2120 -1.6184 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0087 -2.4373 -0.0995 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4815 -1.2075 -2.4071 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8497 0.1640 0.1744 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2225 0.9584 2.0401 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2717 0.9109 -1.0503 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1770 0.1637 -1.7718 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0895 -1.6306 2.2216 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2625 0.6221 3.1971 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8080 -1.0268 2.3687 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7805 -0.4379 2.8478 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8910 -1.8653 -1.8181 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1010 0.6189 -1.7412 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9377 -1.7363 -2.4881 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0787 -1.1500 -3.9205 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1917 -0.3824 -1.9985 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1006 -2.8028 2.8784 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5915 1.9804 -1.3414 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0657 -4.7996 -0.0776 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0902 0.9149 0.1755 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8272 3.1703 2.6110 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1328 2.4356 -2.6371 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0102 -0.3618 2.0757 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2822 -6.0070 0.3400 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0253 1.8748 0.8466 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9331 3.9876 3.2069 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2689 2.6485 -3.5909 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8547 0.3285 1.0747 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1593 0.0309 0.9931 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0983 0.6401 0.0346 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7847 1.8568 -0.5715 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3007 0.0002 -0.2668 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6731 2.4334 -1.4790 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1892 0.5772 -1.1742 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8753 1.7937 -1.7803 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0401 -0.6638 0.3981 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7276 -3.1870 -2.1131 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0865 -2.5967 -0.0285 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3663 -0.7359 -0.1454 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6405 1.4730 1.2664 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9110 1.8493 -0.6227 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8457 0.2968 4.0690 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2515 1.5376 3.5172 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2869 -1.3355 3.2782 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2500 -1.9259 1.9255 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6325 -0.3872 2.7017 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2692 -0.7084 3.7934 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2477 -2.3654 -2.7278 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4948 -2.2382 -0.9838 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6088 -1.0103 -2.9575 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3768 -2.0362 -1.5406 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9797 -2.6427 -3.1071 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0732 -0.7696 -4.1161 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7651 -0.4964 -4.4740 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1285 -2.1464 -4.3765 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4679 -3.6656 2.5616 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6471 -2.9154 3.8099 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2238 1.9064 -0.4509 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1889 2.7060 -1.1203 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1927 2.4105 -2.1503 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6988 -5.9978 -0.1420 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8132 -6.9099 0.0250 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1769 -6.0243 1.4274 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6902 2.9003 0.6722 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0280 1.7582 0.4255 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0715 1.6612 1.9175 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1259 3.6590 4.2312 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6357 5.0398 3.2283 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8340 3.8923 2.5955 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2129 2.6789 -3.0410 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1350 3.6032 -4.1076 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2819 1.8483 -4.3352 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3662 1.0458 0.4267 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5921 -0.7171 1.6535 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8700 2.4002 -0.3531 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5612 -0.9491 0.1949 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4314 3.3828 -1.9479 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1254 0.0793 -1.4091 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5676 2.2433 -2.4860 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 32 1 0 0 0 0
2 17 1 0 0 0 0
2 33 1 0 0 0 0
3 18 1 0 0 0 0
3 34 1 0 0 0 0
4 19 1 0 0 0 0
4 35 1 0 0 0 0
5 24 1 0 0 0 0
5 36 1 0 0 0 0
6 29 2 0 0 0 0
7 32 2 0 0 0 0
8 33 2 0 0 0 0
9 34 2 0 0 0 0
10 35 2 0 0 0 0
11 36 2 0 0 0 0
12 13 1 0 0 0 0
12 17 1 0 0 0 0
12 18 1 0 0 0 0
12 23 1 0 0 0 0
13 15 1 0 0 0 0
13 21 1 0 0 0 0
13 49 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
14 25 1 0 0 0 0
14 50 1 0 0 0 0
15 51 1 0 0 0 0
16 20 1 0 0 0 0
16 27 1 0 0 0 0
16 28 1 0 0 0 0
17 19 1 0 0 0 0
17 52 1 0 0 0 0
18 22 1 0 0 0 0
18 53 1 0 0 0 0
19 20 1 0 0 0 0
19 54 1 0 0 0 0
20 26 2 0 0 0 0
21 24 1 0 0 0 0
21 30 2 0 0 0 0
22 24 1 0 0 0 0
22 55 1 0 0 0 0
22 56 1 0 0 0 0
23 57 1 0 0 0 0
23 58 1 0 0 0 0
23 59 1 0 0 0 0
24 60 1 0 0 0 0
25 29 1 0 0 0 0
25 61 1 0 0 0 0
25 62 1 0 0 0 0
26 29 1 0 0 0 0
26 31 1 0 0 0 0
27 63 1 0 0 0 0
27 64 1 0 0 0 0
27 65 1 0 0 0 0
28 66 1 0 0 0 0
28 67 1 0 0 0 0
28 68 1 0 0 0 0
30 69 1 0 0 0 0
30 70 1 0 0 0 0
31 71 1 0 0 0 0
31 72 1 0 0 0 0
31 73 1 0 0 0 0
32 37 1 0 0 0 0
33 38 1 0 0 0 0
34 39 1 0 0 0 0
35 40 1 0 0 0 0
36 41 1 0 0 0 0
37 74 1 0 0 0 0
37 75 1 0 0 0 0
37 76 1 0 0 0 0
38 77 1 0 0 0 0
38 78 1 0 0 0 0
38 79 1 0 0 0 0
39 80 1 0 0 0 0
39 81 1 0 0 0 0
39 82 1 0 0 0 0
40 83 1 0 0 0 0
40 84 1 0 0 0 0
40 85 1 0 0 0 0
41 42 2 0 0 0 0
41 86 1 0 0 0 0
42 43 1 0 0 0 0
42 87 1 0 0 0 0
43 44 2 0 0 0 0
43 45 1 0 0 0 0
44 46 1 0 0 0 0
44 88 1 0 0 0 0
45 47 2 0 0 0 0
45 89 1 0 0 0 0
46 48 2 0 0 0 0
46 90 1 0 0 0 0
47 48 1 0 0 0 0
47 91 1 0 0 0 0
48 92 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1R,2R,3R,5S,7S,8S,9R,10R)-2,7,9,10-tetraacetyloxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] (E)-3-phenylprop-2-enoate
4.2 InChl
InChI=1S/C37H44O11/c1-19-27(42)17-26-33(45-22(4)39)32-20(2)28(48-30(43)16-15-25-13-11-10-12-14-25)18-29(44-21(3)38)37(32,9)35(47-24(6)41)34(46-23(5)40)31(19)36(26,7)8/h10-16,26,28-29,32-35H,2,17-18H2,1,3-9H3/b16-15+/t26-,28-,29-,32-,33+,34+,35-,37+/m0/s1
4.3 InChlKey
SLJNSLIEGINNEE-UWUOQQJISA-N
4.4 Canonical SMILES
CC1=C2C(C(C3(C(CC(C(=C)C3C(C(C2(C)C)CC1=O)OC(=O)C)OC(=O)C=CC4=CC=CC=C4)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](C(=C)[C@H]3[C@@H]([C@@H](C2(C)C)CC1=O)OC(=O)C)OC(=O)/C=C/C4=CC=CC=C4)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 |
| 红豆杉 |
Chinese Yew |
Taxus chinensis |
| 美丽红豆杉 |
Maire Yew |
Ta xus ma i rei |
| 苏门答腊红豆杉 |
Sumatran Yew |
Taxus sumatrana |
| 云南红豆杉 |
Yunnan Yew |
Taxus yunnanensis |
| 紫杉 |
Japanese Yew |
Taxus cuspidata |
7. 相关靶点
8. 相关疾病
