3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
93 96 0 1 0 0 0 0 0999 V2000
-2.1299 3.3303 0.4590 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0023 -1.9662 -2.1139 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0492 -2.7672 0.5323 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4766 0.7469 1.7602 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6637 1.4177 -1.4276 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3814 3.4826 0.9537 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0479 -2.3518 -1.1123 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3693 -4.3055 0.9173 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2357 1.3447 3.8586 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4026 2.2506 -2.7002 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8531 0.1707 -1.7505 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2882 1.3375 -0.8028 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1201 1.3547 1.7840 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6134 -0.0956 2.0032 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2597 1.9088 0.3025 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6866 -0.9979 -1.0850 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6122 -0.9806 1.2401 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6283 -0.4610 -2.5040 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0820 -1.8162 0.0777 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6967 1.5385 2.3869 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5489 2.3348 -1.7249 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2801 0.5358 -3.2399 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2364 0.3067 2.3296 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8162 0.7932 -2.8150 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6760 1.7515 -2.3990 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2878 -0.8760 1.5316 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1309 -0.1866 1.6884 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5750 -0.4999 3.5140 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7741 -1.8352 1.0540 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9482 3.5703 -2.0738 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2777 3.9834 0.7856 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2176 -2.5552 -1.9877 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5470 -3.9735 0.9222 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3831 1.2437 2.6481 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9574 1.4966 -1.8496 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9925 5.4489 0.9156 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4060 -3.5257 -3.1140 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6674 -4.8619 1.3709 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6223 1.6611 1.9159 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7433 0.4969 -1.0913 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0577 0.3743 -1.3255 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9465 -0.5735 -0.6305 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4095 -1.6846 0.0198 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3249 -0.3597 -0.6229 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2507 -2.5817 0.6780 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1661 -1.2569 0.0352 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6289 -2.3679 0.6857 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4683 0.8958 -0.2382 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7610 1.9955 2.4079 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2679 1.7105 -0.0671 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6293 -0.5507 -0.7838 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0075 -1.0023 -1.7812 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9645 -1.2053 -3.2359 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2595 -2.3677 -0.3870 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2155 2.4183 1.9413 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8160 1.8002 3.4482 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1772 0.0019 -3.5761 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2374 0.8771 -4.1453 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4232 -0.0671 3.3447 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1866 0.0371 -3.5161 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3450 1.5608 -3.4335 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6875 1.2506 -2.3337 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0914 2.4971 -3.0899 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4993 -1.2159 1.7336 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4372 0.2433 0.7389 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7058 0.3775 2.4355 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5796 -0.5354 3.9583 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0066 -1.4994 3.6536 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1603 0.2013 4.1213 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3231 -1.4059 0.2117 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4023 -2.8092 0.7483 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4873 -2.0307 1.8631 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8779 4.0090 -1.7407 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3710 4.1703 -2.7708 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6785 5.8542 -0.0492 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9013 5.9676 1.2341 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2199 5.6111 1.6717 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3624 -2.9981 -4.0702 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3873 -4.0001 -3.0228 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6386 -4.3025 -3.0661 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1958 -4.3974 2.2074 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2593 -5.8196 1.7062 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3504 -5.0454 0.5378 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2112 0.7797 1.6632 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2207 2.2995 2.5734 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3610 2.2564 1.0392 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2081 -0.1079 -0.3715 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5454 1.0173 -2.0545 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3455 -1.9020 0.0246 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7611 0.5014 -1.1232 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8334 -3.4491 1.1810 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2393 -1.0907 0.0415 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2840 -3.0669 1.1972 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 31 1 0 0 0 0
2 16 1 0 0 0 0
2 32 1 0 0 0 0
3 19 1 0 0 0 0
3 33 1 0 0 0 0
4 23 1 0 0 0 0
4 34 1 0 0 0 0
5 25 1 0 0 0 0
5 35 1 0 0 0 0
6 31 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 12 1 0 0 0 0
11 16 1 0 0 0 0
11 18 1 0 0 0 0
11 24 1 0 0 0 0
12 15 1 0 0 0 0
12 21 1 0 0 0 0
12 48 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 20 1 0 0 0 0
13 49 1 0 0 0 0
14 17 1 0 0 0 0
14 27 1 0 0 0 0
14 28 1 0 0 0 0
15 50 1 0 0 0 0
16 19 1 0 0 0 0
16 51 1 0 0 0 0
17 19 1 0 0 0 0
17 26 2 0 0 0 0
18 22 1 0 0 0 0
18 52 1 0 0 0 0
18 53 1 0 0 0 0
19 54 1 0 0 0 0
20 23 1 0 0 0 0
20 55 1 0 0 0 0
20 56 1 0 0 0 0
21 25 1 0 0 0 0
21 30 2 0 0 0 0
22 25 1 0 0 0 0
22 57 1 0 0 0 0
22 58 1 0 0 0 0
23 26 1 0 0 0 0
23 59 1 0 0 0 0
24 60 1 0 0 0 0
24 61 1 0 0 0 0
24 62 1 0 0 0 0
25 63 1 0 0 0 0
26 29 1 0 0 0 0
27 64 1 0 0 0 0
27 65 1 0 0 0 0
27 66 1 0 0 0 0
28 67 1 0 0 0 0
28 68 1 0 0 0 0
28 69 1 0 0 0 0
29 70 1 0 0 0 0
29 71 1 0 0 0 0
29 72 1 0 0 0 0
30 73 1 0 0 0 0
30 74 1 0 0 0 0
31 36 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 75 1 0 0 0 0
36 76 1 0 0 0 0
36 77 1 0 0 0 0
37 78 1 0 0 0 0
37 79 1 0 0 0 0
37 80 1 0 0 0 0
38 81 1 0 0 0 0
38 82 1 0 0 0 0
38 83 1 0 0 0 0
39 84 1 0 0 0 0
39 85 1 0 0 0 0
39 86 1 0 0 0 0
40 41 2 0 0 0 0
40 87 1 0 0 0 0
41 42 1 0 0 0 0
41 88 1 0 0 0 0
42 43 2 0 0 0 0
42 44 1 0 0 0 0
43 45 1 0 0 0 0
43 89 1 0 0 0 0
44 46 2 0 0 0 0
44 90 1 0 0 0 0
45 47 2 0 0 0 0
45 91 1 0 0 0 0
46 47 1 0 0 0 0
46 92 1 0 0 0 0
47 93 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1R,2R,3R,5S,8R,9R,10R,13S)-2,9,10,13-tetraacetyloxy-8,12,15,15-tetramethyl-4-methylidene-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] (E)-3-phenylprop-2-enoate
4.2 InChl
InChI=1S/C37H46O10/c1-20-28(47-30(42)16-15-26-13-11-10-12-14-26)17-18-37(9)32(20)33(44-23(4)39)27-19-29(43-22(3)38)21(2)31(36(27,7)8)34(45-24(5)40)35(37)46-25(6)41/h10-16,27-29,32-35H,1,17-19H2,2-9H3/b16-15+/t27-,28-,29-,32-,33+,34+,35-,37+/m0/s1
4.3 InChlKey
XBKVZMYBDASNNM-PXJXHGSXSA-N
4.4 Canonical SMILES
CC1=C2C(C(C3(CCC(C(=C)C3C(C(C2(C)C)CC1OC(=O)C)OC(=O)C)OC(=O)C=CC4=CC=CC=C4)C)OC(=O)C)OC(=O)C
4.5 lsomeric SMILES
CC1=C2[C@H]([C@@H]([C@@]3(CC[C@@H](C(=C)[C@H]3[C@@H]([C@@H](C2(C)C)C[C@@H]1OC(=O)C)OC(=O)C)OC(=O)/C=C/C4=CC=CC=C4)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 |
| 美丽红豆杉 |
Maire Yew |
Ta xus ma i rei |
| 紫杉 |
Japanese Yew |
Taxus cuspidata |
7. 相关靶点
8. 相关疾病
