3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
92 97 0 1 0 0 0 0 0999 V2000
1.0528 3.4910 0.0452 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7980 1.1336 -1.5344 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9315 -0.3533 0.3567 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9579 1.2155 1.2146 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8429 -3.0678 0.5957 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1070 -1.5142 2.3023 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6926 -3.2410 0.4044 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1538 -1.3012 -3.4580 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2379 1.7090 -0.6749 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5915 3.2497 -2.0118 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2368 -0.0359 2.3900 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3532 -0.3494 2.6196 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7187 1.0734 1.4166 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7350 1.1217 -1.5316 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5109 0.0069 0.1314 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0774 1.3856 -0.2858 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7700 0.1043 1.0556 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0856 2.5431 -0.4874 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6508 -0.9693 0.5917 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7252 -2.4170 -0.0536 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7633 1.1420 0.4327 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1767 2.5499 0.3503 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8572 2.4001 0.5681 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4528 -3.3004 0.1556 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5950 -1.2259 1.2108 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1169 -2.3941 -1.5580 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6653 -2.6374 -0.6732 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3952 0.5230 2.5033 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9079 -2.1279 0.0068 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9546 -2.4108 -2.5718 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4454 -2.3647 -1.9875 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1875 -3.5377 1.6679 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6493 -4.7533 -0.3859 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1015 0.8405 0.4483 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9882 2.2279 -2.3099 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5165 -1.9053 -2.9462 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6680 -0.1047 1.4654 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3286 0.9435 1.3556 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.6229 0.7033 0.5788 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3295 1.9970 -3.6360 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6559 1.5367 -0.7018 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.3599 1.3708 -1.4827 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9573 0.5288 1.0898 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5814 1.4143 1.9685 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5447 0.2382 -0.1417 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7927 2.0093 1.6158 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7561 0.8333 -0.4942 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3800 1.7188 0.3846 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1267 -0.3615 -0.8140 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1950 2.7841 -1.5178 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5259 -1.1253 1.6627 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9832 0.8084 -0.5920 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9128 3.2404 -0.0802 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9920 2.9381 1.3593 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7695 2.3293 1.6528 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9162 2.5375 0.3335 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7345 -3.2802 -1.7690 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8005 -1.5609 -1.7614 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2022 1.4303 2.5477 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2893 0.7180 3.1083 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1593 -0.2619 3.0270 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5272 -1.5310 -0.6628 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0279 -3.3086 -3.1979 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7617 -4.0572 1.8359 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1853 -2.6278 2.2659 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9631 -4.1762 2.1094 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8542 -4.8070 -1.4577 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2525 -5.3540 -0.2114 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4812 -5.2585 0.1186 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7364 -2.9757 1.5570 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9857 -0.1924 0.1081 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5153 -2.2426 -2.6542 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5180 -0.8138 -3.0282 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3395 -2.3281 -3.9416 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5397 -2.8974 0.7365 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0028 -1.4379 -3.9123 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3538 1.9218 1.8505 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7568 -0.3608 0.3513 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3544 1.5191 -3.5073 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1659 2.9602 -4.1279 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9752 1.3767 -4.2619 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8142 2.5921 -0.4486 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3609 2.0327 -2.3558 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2483 0.3507 -1.8716 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1760 -0.9114 1.9712 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6383 2.0211 1.6190 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1346 1.6538 2.9299 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0877 -0.4566 -0.8412 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7296 1.6843 -2.3247 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2782 2.6995 2.2996 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2149 0.6053 -1.4518 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3233 2.1818 0.1102 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 23 1 0 0 0 0
2 16 1 0 0 0 0
2 35 1 0 0 0 0
3 19 1 0 0 0 0
3 37 1 0 0 0 0
4 21 1 0 0 0 0
4 34 1 0 0 0 0
5 20 1 0 0 0 0
5 70 1 0 0 0 0
6 25 2 0 0 0 0
7 29 1 0 0 0 0
7 75 1 0 0 0 0
8 30 1 0 0 0 0
8 76 1 0 0 0 0
9 34 1 0 0 0 0
9 42 1 0 0 0 0
10 35 2 0 0 0 0
11 38 1 0 0 0 0
11 85 1 0 0 0 0
12 37 2 0 0 0 0
13 39 1 0 0 0 0
13 86 1 0 0 0 0
14 41 1 0 0 0 0
14 89 1 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
15 19 1 0 0 0 0
15 49 1 0 0 0 0
16 18 1 0 0 0 0
16 23 1 0 0 0 0
17 21 1 0 0 0 0
17 25 1 0 0 0 0
17 28 1 0 0 0 0
18 22 1 0 0 0 0
18 50 1 0 0 0 0
19 20 1 0 0 0 0
19 51 1 0 0 0 0
20 24 1 0 0 0 0
20 26 1 0 0 0 0
21 22 1 0 0 0 0
21 52 1 0 0 0 0
22 53 1 0 0 0 0
22 54 1 0 0 0 0
23 55 1 0 0 0 0
23 56 1 0 0 0 0
24 27 1 0 0 0 0
24 32 1 0 0 0 0
24 33 1 0 0 0 0
25 29 1 0 0 0 0
26 30 1 0 0 0 0
26 57 1 0 0 0 0
26 58 1 0 0 0 0
27 29 1 0 0 0 0
27 31 2 0 0 0 0
28 59 1 0 0 0 0
28 60 1 0 0 0 0
28 61 1 0 0 0 0
29 62 1 0 0 0 0
30 31 1 0 0 0 0
30 63 1 0 0 0 0
31 36 1 0 0 0 0
32 64 1 0 0 0 0
32 65 1 0 0 0 0
32 66 1 0 0 0 0
33 67 1 0 0 0 0
33 68 1 0 0 0 0
33 69 1 0 0 0 0
34 38 1 0 0 0 0
34 71 1 0 0 0 0
35 40 1 0 0 0 0
36 72 1 0 0 0 0
36 73 1 0 0 0 0
36 74 1 0 0 0 0
37 43 1 0 0 0 0
38 39 1 0 0 0 0
38 77 1 0 0 0 0
39 41 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 42 1 0 0 0 0
41 82 1 0 0 0 0
42 83 1 0 0 0 0
42 84 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 87 1 0 0 0 0
45 47 2 0 0 0 0
45 88 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
[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,12,15-trihydroxy-10,14,17,17-tetramethyl-11-oxo-9-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
4.2 InChl
InChI=1S/C34H44O14/c1-15-18(36)12-34(43)28(47-29(42)17-9-7-6-8-10-17)26-32(5,27(41)24(39)22(15)31(34,3)4)20(11-21-33(26,14-45-21)48-16(2)35)46-30-25(40)23(38)19(37)13-44-30/h6-10,18-21,23-26,28,30,36-40,43H,11-14H2,1-5H3/t18-,19+,20-,21+,23-,24+,25+,26-,28-,30-,32+,33-,34+/m0/s1
4.3 InChlKey
PAYIYFPUFSJTDA-HEJNHQNCSA-N
4.4 Canonical SMILES
CC1=C2C(C(=O)C3(C(CC4C(C3C(C(C2(C)C)(CC1O)O)OC(=O)C5=CC=CC=C5)(CO4)OC(=O)C)OC6C(C(C(CO6)O)O)O)C)O
4.5 lsomeric SMILES
CC1=C2[C@H](C(=O)[C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1O)O)OC(=O)C5=CC=CC=C5)(CO4)OC(=O)C)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O)O)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 |
| 浆果紫杉 |
Common Yew |
Taxus baccata |
7. 相关靶点
8. 相关疾病
