3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
94 98 0 1 0 0 0 0 0999 V2000
-1.4106 -2.7884 -3.3330 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5037 -0.8627 -2.5904 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1308 1.3675 -2.0425 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0317 -2.8772 1.8606 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6002 1.5347 0.0292 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9904 3.0491 1.4374 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2046 -0.9594 -2.6199 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8588 1.0439 1.7609 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1179 1.8900 -1.9594 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6429 -4.4590 2.3493 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3792 0.0973 0.3536 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5288 4.3770 0.2385 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4563 0.2057 3.2044 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3306 -2.3936 -1.1364 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2519 -1.0536 -1.9154 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0780 -2.6261 -0.2354 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1529 -1.4308 -2.9381 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7744 0.5716 1.4029 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9094 0.2561 -1.1667 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6408 -0.5524 1.4928 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0441 -2.0494 1.2338 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6877 0.4397 0.1377 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2615 -3.3769 -2.3463 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2625 -2.4483 -1.0012 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1947 -1.5383 -2.2181 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6373 -2.7610 -0.4053 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0484 1.9768 1.4131 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1243 -0.2720 2.8074 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0640 -0.5881 -4.2033 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7415 0.4845 2.6238 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0879 2.1870 2.5983 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8881 1.0331 2.8046 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0741 -1.0055 3.9328 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0220 2.0965 -2.3532 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4910 -4.0469 2.3684 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9196 1.2142 0.1579 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5962 4.1947 0.8083 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4027 3.2190 -3.2702 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6567 -4.7917 2.9801 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1018 0.6025 2.1056 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7527 2.4527 0.0227 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6779 5.2266 0.9141 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9625 0.6866 0.9040 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2456 0.3058 0.9822 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2019 0.3515 -0.1380 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7355 0.4050 -1.4514 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5735 0.3413 0.1153 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6407 0.4483 -2.5119 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4788 0.3846 -0.9450 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0123 0.4380 -2.2586 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1044 -3.7147 -0.0689 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8569 0.2055 -0.9128 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1074 -0.3428 0.7211 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0003 -2.2208 1.7356 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2469 -0.4631 0.3175 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8749 -4.3667 -2.0818 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2419 -3.5222 -2.8159 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5899 -3.4268 -1.3766 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0591 -2.0853 -0.3436 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7782 -2.2790 0.5611 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6557 -3.8385 -0.1953 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5230 -2.5470 -1.0123 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4502 2.0294 0.4980 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0524 -0.4102 -4.6390 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4904 -1.1224 -4.9716 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5648 0.3680 -4.0599 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5138 1.2599 2.5889 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2327 0.6142 3.5824 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2514 -0.4843 2.6562 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1509 -0.5388 -1.9421 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6731 2.3499 3.5131 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4746 3.1165 2.4424 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3787 1.2128 3.7705 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6196 -0.7037 4.8215 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5473 -1.8854 4.0325 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8441 2.8176 -4.1857 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5078 3.7889 -3.5361 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1045 3.8870 -2.7643 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4141 -4.9965 2.2191 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2982 -5.7455 3.3780 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0831 -4.2106 3.8016 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5433 3.1303 0.8540 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8121 2.1818 0.0473 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5427 2.9390 -0.9334 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5568 4.8979 0.3545 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3222 6.1694 0.4888 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9299 5.3954 1.9641 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5099 1.0784 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6522 -0.0565 1.9237 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6776 0.3943 -1.6971 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9551 0.3011 1.1326 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2782 0.4851 -3.5351 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5468 0.3767 -0.7482 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7172 0.4705 -3.0841 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 23 1 0 0 0 0
2 15 1 0 0 0 0
2 70 1 0 0 0 0
3 19 1 0 0 0 0
3 34 1 0 0 0 0
4 21 1 0 0 0 0
4 35 1 0 0 0 0
5 22 1 0 0 0 0
5 36 1 0 0 0 0
6 27 1 0 0 0 0
6 37 1 0 0 0 0
7 25 2 0 0 0 0
8 32 1 0 0 0 0
8 40 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 40 2 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
14 23 1 0 0 0 0
14 26 1 0 0 0 0
15 17 1 0 0 0 0
15 19 1 0 0 0 0
16 21 1 0 0 0 0
16 24 1 0 0 0 0
16 51 1 0 0 0 0
17 25 1 0 0 0 0
17 29 1 0 0 0 0
18 20 1 0 0 0 0
18 22 1 0 0 0 0
18 27 1 0 0 0 0
18 30 1 0 0 0 0
19 22 1 0 0 0 0
19 52 1 0 0 0 0
20 21 1 0 0 0 0
20 28 1 0 0 0 0
20 53 1 0 0 0 0
21 54 1 0 0 0 0
22 55 1 0 0 0 0
23 56 1 0 0 0 0
23 57 1 0 0 0 0
24 25 1 0 0 0 0
24 58 1 0 0 0 0
24 59 1 0 0 0 0
26 60 1 0 0 0 0
26 61 1 0 0 0 0
26 62 1 0 0 0 0
27 31 1 0 0 0 0
27 63 1 0 0 0 0
28 32 1 0 0 0 0
28 33 2 0 0 0 0
29 64 1 0 0 0 0
29 65 1 0 0 0 0
29 66 1 0 0 0 0
30 67 1 0 0 0 0
30 68 1 0 0 0 0
30 69 1 0 0 0 0
31 32 1 0 0 0 0
31 71 1 0 0 0 0
31 72 1 0 0 0 0
32 73 1 0 0 0 0
33 74 1 0 0 0 0
33 75 1 0 0 0 0
34 38 1 0 0 0 0
35 39 1 0 0 0 0
36 41 1 0 0 0 0
37 42 1 0 0 0 0
38 76 1 0 0 0 0
38 77 1 0 0 0 0
38 78 1 0 0 0 0
39 79 1 0 0 0 0
39 80 1 0 0 0 0
39 81 1 0 0 0 0
40 43 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 88 1 0 0 0 0
44 45 1 0 0 0 0
44 89 1 0 0 0 0
45 46 2 0 0 0 0
45 47 1 0 0 0 0
46 48 1 0 0 0 0
46 90 1 0 0 0 0
47 49 2 0 0 0 0
47 91 1 0 0 0 0
48 50 2 0 0 0 0
48 92 1 0 0 0 0
49 50 1 0 0 0 0
49 93 1 0 0 0 0
50 94 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1R,2R,3S,4R,5S,6S,8S,10R,11R,12R,15S)-3,4,6,11-tetraacetyloxy-2-hydroxy-1,5,15-trimethyl-9-methylidene-14-oxo-16-oxatetracyclo[10.5.0.02,15.05,10]heptadecan-8-yl] (E)-3-phenylprop-2-enoate
4.2 InChl
InChI=1S/C37H44O13/c1-19-26(50-29(43)15-14-24-12-10-9-11-13-24)17-28(46-20(2)38)35(7)30(19)31(47-21(3)39)25-16-27(42)36(8)37(44,34(25,6)18-45-36)33(49-23(5)41)32(35)48-22(4)40/h9-15,25-26,28,30-33,44H,1,16-18H2,2-8H3/b15-14+/t25-,26-,28-,30-,31+,32-,33-,34-,35+,36+,37-/m0/s1
4.3 InChlKey
FQCUWQFKTUBVLA-PGBLWRDZSA-N
4.4 Canonical SMILES
CC(=O)OC1CC(C(=C)C2C1(C(C(C3(C4(COC3(C(=O)CC4C2OC(=O)C)C)C)O)OC(=O)C)OC(=O)C)C)OC(=O)C=CC5=CC=CC=C5
4.5 lsomeric SMILES
CC(=O)O[C@H]1C[C@@H](C(=C)[C@@H]2[C@@]1([C@H]([C@@H]([C@@]3([C@]4(CO[C@@]3(C(=O)C[C@H]4[C@H]2OC(=O)C)C)C)O)OC(=O)C)OC(=O)C)C)OC(=O)/C=C/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 |
| 浆果紫杉 |
Common Yew |
Taxus baccata |
7. 相关靶点
8. 相关疾病
