3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
83 85 0 1 0 0 0 0 0999 V2000
-2.8376 -0.2034 2.0361 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0381 0.0349 1.1698 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7358 -2.3872 0.1911 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3284 2.2897 -0.2361 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4097 -0.2939 -2.4917 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3651 -3.0435 -1.1913 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1143 1.6792 3.3462 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7130 2.0867 1.9891 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9139 -3.4399 -1.8576 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8815 2.8063 -2.4430 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6187 0.3628 -2.3313 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8155 -1.0808 1.0865 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7813 -0.9902 0.8998 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8898 1.4780 0.6626 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5452 0.2201 1.5682 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6948 2.3663 0.2503 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6308 0.2742 0.9548 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3391 -2.1391 0.0341 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1339 1.5001 -0.7158 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5392 1.1030 -0.3475 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7528 1.1045 -0.5769 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3359 -2.4129 1.1404 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6280 -3.5054 0.0765 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1374 -1.5956 2.5291 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9937 0.9513 -1.9157 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8977 -3.4217 0.1015 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4760 0.9780 -1.8143 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2053 3.7698 -0.1769 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2054 2.7374 1.4750 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2424 0.3175 -2.9651 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0305 -2.8453 2.2070 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5586 0.7498 2.6859 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8105 1.1515 1.2062 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2846 -3.2579 -0.7057 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4115 3.0481 -1.3669 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7553 -0.4477 -2.6393 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0200 0.4950 2.4728 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8349 1.0736 0.1151 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4344 -3.9791 -0.0703 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2641 4.2520 -1.1032 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0402 -1.7865 -3.2496 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9497 -0.8526 -0.1668 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5283 2.1580 1.2313 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9920 0.5063 2.4645 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3980 0.8301 1.8453 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1867 -1.7089 -0.9632 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0212 0.4918 -1.1152 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4875 1.9120 -0.7092 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3373 0.2153 -0.3194 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9737 -4.0615 0.9587 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9104 -4.1225 -0.7829 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7315 -0.9149 3.2855 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2156 -1.6748 2.7055 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7311 -2.5892 2.7336 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2898 1.7508 -2.6083 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3100 -4.4166 0.3074 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3657 4.4410 -0.3943 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8338 4.2419 0.5869 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7988 3.7122 -1.0951 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3059 3.5603 2.0056 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1697 3.1977 1.2790 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2296 2.0363 2.3008 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3186 0.4875 -2.9975 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1527 0.7023 -3.9122 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0827 -0.7654 -2.9445 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2752 -2.2111 3.0491 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3308 -3.8850 2.2951 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0716 -3.7222 -1.8225 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2799 -0.5024 2.8365 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2648 0.5942 1.4126 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6013 1.2307 3.0359 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3972 0.7404 -0.8285 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6245 0.3799 0.4164 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2779 2.0608 -0.0398 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0816 -4.5504 0.7921 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2010 -3.2607 0.2307 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8715 -4.6735 -0.7935 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0436 5.0189 -1.8513 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0336 4.6706 -0.1197 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3197 3.9806 -1.1641 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8476 -2.5745 -2.5182 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0908 -1.8298 -3.5511 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4250 -1.9303 -4.1417 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 20 1 0 0 0 0
4 35 1 0 0 0 0
5 25 1 0 0 0 0
5 36 1 0 0 0 0
6 26 1 0 0 0 0
6 68 1 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 24 1 0 0 0 0
13 15 1 0 0 0 0
13 22 1 0 0 0 0
13 42 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
14 21 1 0 0 0 0
14 43 1 0 0 0 0
15 44 1 0 0 0 0
16 19 1 0 0 0 0
16 28 1 0 0 0 0
16 29 1 0 0 0 0
17 20 1 0 0 0 0
17 45 1 0 0 0 0
18 23 1 0 0 0 0
18 46 1 0 0 0 0
19 20 1 0 0 0 0
19 27 2 0 0 0 0
20 47 1 0 0 0 0
21 25 1 0 0 0 0
21 48 1 0 0 0 0
21 49 1 0 0 0 0
22 26 1 0 0 0 0
22 31 2 0 0 0 0
23 26 1 0 0 0 0
23 50 1 0 0 0 0
23 51 1 0 0 0 0
24 52 1 0 0 0 0
24 53 1 0 0 0 0
24 54 1 0 0 0 0
25 27 1 0 0 0 0
25 55 1 0 0 0 0
26 56 1 0 0 0 0
27 30 1 0 0 0 0
28 57 1 0 0 0 0
28 58 1 0 0 0 0
28 59 1 0 0 0 0
29 60 1 0 0 0 0
29 61 1 0 0 0 0
29 62 1 0 0 0 0
30 63 1 0 0 0 0
30 64 1 0 0 0 0
30 65 1 0 0 0 0
31 66 1 0 0 0 0
31 67 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 69 1 0 0 0 0
37 70 1 0 0 0 0
37 71 1 0 0 0 0
38 72 1 0 0 0 0
38 73 1 0 0 0 0
38 74 1 0 0 0 0
39 75 1 0 0 0 0
39 76 1 0 0 0 0
39 77 1 0 0 0 0
40 78 1 0 0 0 0
40 79 1 0 0 0 0
40 80 1 0 0 0 0
41 81 1 0 0 0 0
41 82 1 0 0 0 0
41 83 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,13S)-2,7,9,10-tetraacetyloxy-5-hydroxy-8,12,15,15-tetramethyl-4-methylidene-13-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate
4.2 InChl
InChI=1S/C30H42O11/c1-13-21(36)12-23(38-16(4)32)30(10)25(13)26(39-17(5)33)20-11-22(37-15(3)31)14(2)24(29(20,8)9)27(40-18(6)34)28(30)41-19(7)35/h20-23,25-28,36H,1,11-12H2,2-10H3/t20-,21-,22-,23-,25-,26+,27+,28-,30+/m0/s1
4.3 InChlKey
NTRHFSRAAXRZLC-FJANQRQLSA-N
4.4 Canonical SMILES
CC1=C2C(C(C3(C(CC(C(=C)C3C(C(C2(C)C)CC1OC(=O)C)OC(=O)C)O)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)C[C@@H]1OC(=O)C)OC(=O)C)O)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
7. 相关靶点
8. 相关疾病
