3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
92 96 0 1 0 0 0 0 0999 V2000
-3.0841 0.3585 3.6263 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2545 1.7725 1.0560 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9123 2.8462 0.8401 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3689 -3.3432 1.1786 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0668 -1.8200 -1.5552 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1528 -0.4436 -0.4691 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3104 2.1227 0.2105 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5979 2.2634 -4.0889 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8781 0.1890 -0.5064 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6070 3.0328 2.5703 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4027 -4.1660 0.4549 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1882 -3.5842 -2.3609 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0753 -2.4525 -1.1115 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3263 0.4446 0.5728 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7040 -1.0014 0.7416 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3588 0.7938 1.6698 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2765 1.8429 -0.9985 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2969 1.6121 0.4296 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1883 -0.3129 2.3396 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8724 -2.0083 1.0981 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0412 -1.5234 -0.5960 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5794 -1.6947 2.4128 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4856 0.6111 -1.8590 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0170 1.1998 3.1143 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0285 -0.6721 -1.3051 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7189 2.6345 -1.8878 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5947 2.6494 -0.8986 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3711 -1.0768 1.8585 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4058 2.2290 -3.3233 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1235 0.8365 -3.1398 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2821 4.1154 -0.6475 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4128 2.4559 -2.1648 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2061 -0.0770 -4.3169 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9343 1.3080 -0.0147 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3502 3.4422 1.9274 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2476 -4.3257 0.8257 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8124 -2.8802 -2.3722 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1073 -1.4168 -0.4652 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8056 2.4108 -0.5352 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0892 4.7089 2.2368 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5860 -5.6639 0.9576 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9621 -3.0709 -3.3145 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2239 -1.0597 0.4458 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5357 -1.8870 1.5247 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9617 0.1030 0.2227 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5849 -1.5518 2.3806 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0110 0.4381 1.0785 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3225 -0.3893 2.1574 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7982 0.3890 -0.4041 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4995 1.3594 1.1227 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2392 -0.3609 2.0306 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6166 -1.9435 0.2937 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4517 -2.4645 -0.3129 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8859 -1.7968 3.2552 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3640 -2.4341 2.6156 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0467 0.9024 3.5142 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2122 2.2409 3.3820 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3816 -1.2419 -2.1702 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7490 2.3256 -1.6586 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7538 3.7212 -1.7940 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0227 -0.8114 2.8393 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2290 -0.4266 1.6924 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7699 -2.0940 1.9507 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2994 2.8870 -3.8284 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3783 4.3758 -0.1187 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2320 4.6700 -1.5939 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0980 4.5779 -0.0772 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0434 2.9540 -3.0566 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7148 1.4272 -2.3812 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3859 2.9428 -1.9934 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7949 -0.2850 -4.7068 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6819 -1.0343 -4.0999 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7893 0.3979 -5.1130 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1506 2.6058 0.2873 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9377 3.1743 -4.0624 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1901 3.2680 -0.8208 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3418 2.0599 -1.4216 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5370 2.6969 0.2247 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1678 4.5320 2.2099 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8295 5.0380 3.2471 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8161 5.4906 1.5253 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2934 -6.4480 0.6728 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2835 -5.8271 1.9950 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7214 -5.7159 0.2911 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8212 -3.4678 -2.7683 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6757 -3.7800 -4.0963 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2196 -2.1228 -3.7928 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9659 -2.7940 1.7089 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7359 0.7514 -0.6195 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8271 -2.1957 3.2210 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5865 1.3423 0.9036 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1397 -0.1283 2.8235 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
1 24 1 0 0 0 0
2 16 1 0 0 0 0
2 34 1 0 0 0 0
3 18 1 0 0 0 0
3 35 1 0 0 0 0
4 20 1 0 0 0 0
4 36 1 0 0 0 0
5 21 1 0 0 0 0
5 37 1 0 0 0 0
6 25 1 0 0 0 0
6 38 1 0 0 0 0
7 27 1 0 0 0 0
7 74 1 0 0 0 0
8 29 1 0 0 0 0
8 75 1 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 37 2 0 0 0 0
13 38 2 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
14 18 1 0 0 0 0
14 49 1 0 0 0 0
15 20 1 0 0 0 0
15 21 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 18 1 0 0 0 0
17 23 1 0 0 0 0
17 26 1 0 0 0 0
17 27 1 0 0 0 0
18 50 1 0 0 0 0
19 22 1 0 0 0 0
19 51 1 0 0 0 0
20 22 1 0 0 0 0
20 52 1 0 0 0 0
21 25 1 0 0 0 0
21 53 1 0 0 0 0
22 54 1 0 0 0 0
22 55 1 0 0 0 0
23 25 1 0 0 0 0
23 30 2 0 0 0 0
24 56 1 0 0 0 0
24 57 1 0 0 0 0
25 58 1 0 0 0 0
26 29 1 0 0 0 0
26 59 1 0 0 0 0
26 60 1 0 0 0 0
27 31 1 0 0 0 0
27 32 1 0 0 0 0
28 61 1 0 0 0 0
28 62 1 0 0 0 0
28 63 1 0 0 0 0
29 30 1 0 0 0 0
29 64 1 0 0 0 0
30 33 1 0 0 0 0
31 65 1 0 0 0 0
31 66 1 0 0 0 0
31 67 1 0 0 0 0
32 68 1 0 0 0 0
32 69 1 0 0 0 0
32 70 1 0 0 0 0
33 71 1 0 0 0 0
33 72 1 0 0 0 0
33 73 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 42 1 0 0 0 0
38 43 1 0 0 0 0
39 76 1 0 0 0 0
39 77 1 0 0 0 0
39 78 1 0 0 0 0
40 79 1 0 0 0 0
40 80 1 0 0 0 0
40 81 1 0 0 0 0
41 82 1 0 0 0 0
41 83 1 0 0 0 0
41 84 1 0 0 0 0
42 85 1 0 0 0 0
42 86 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,2S,3S,5S,8R,9R,10S,11S,13R,16S)-2,9,11,16-tetraacetyloxy-5-hydroxy-3-(2-hydroxypropan-2-yl)-6,10-dimethyl-14-oxatetracyclo[8.6.0.03,7.013,16]hexadec-6-en-8-yl] benzoate
4.2 InChl
InChI=1S/C35H44O13/c1-17-23(40)15-34(32(6,7)42)26(17)27(47-31(41)22-12-10-9-11-13-22)29(45-19(3)37)33(8)24(44-18(2)36)14-25-35(16-43-25,48-21(5)39)28(33)30(34)46-20(4)38/h9-13,23-25,27-30,40,42H,14-16H2,1-8H3/t23-,24-,25+,27+,28-,29-,30-,33+,34-,35-/m0/s1
4.3 InChlKey
IKDVXNASCSGIHM-SZBOGCPYSA-N
4.4 Canonical SMILES
CC1=C2C(C(C3(C(CC4C(C3C(C2(CC1O)C(C)(C)O)OC(=O)C)(CO4)OC(=O)C)OC(=O)C)C)OC(=O)C)OC(=O)C5=CC=CC=C5
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@@]2(C[C@@H]1O)C(C)(C)O)OC(=O)C)(CO4)OC(=O)C)OC(=O)C)C)OC(=O)C)OC(=O)C5=CC=CC=C5
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 |
| 喜马拉雅红豆杉 |
Himalayan Yew |
Taxus wallichiana |
| 云南红豆杉 |
Yunnan Yew |
Taxus yunnanensis |
7. 相关靶点
8. 相关疾病
