3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
92 95 0 1 0 0 0 0 0999 V2000
2.4327 0.0160 -0.4562 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2992 -0.2074 -2.8717 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8841 0.2325 1.5670 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1958 -0.9963 2.7789 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4115 -1.5151 1.6101 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9848 -2.2441 3.8802 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5961 2.4738 -1.7852 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5784 0.8834 -1.7724 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7604 0.8575 -0.7557 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4254 3.1089 -0.7558 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8009 2.3952 -0.7433 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8777 0.4362 -1.9133 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0601 0.2520 -0.4537 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1815 0.3024 -0.9384 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3718 0.2559 -2.9489 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1860 2.9969 -3.1963 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0211 3.0251 -1.5344 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1923 0.3208 0.5531 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1054 3.3501 0.6669 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2608 -0.0512 0.5925 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3389 -1.1398 -0.4199 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4516 -1.2236 -2.7865 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8620 -0.6797 1.8019 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9248 4.0337 1.5082 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8016 -1.3552 0.0357 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8739 -2.1895 -1.4254 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0237 -0.5455 0.6406 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3112 -0.9101 1.7750 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4215 -2.0450 -3.2311 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0813 5.3570 1.7017 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0364 -2.6957 0.6795 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5822 -2.2823 -2.7492 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4030 -0.7496 0.5861 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9689 -1.4823 2.8675 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8540 -3.0153 -1.1374 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4489 -3.5347 -3.0370 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5931 -1.4959 -4.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1403 5.9855 2.5625 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1497 6.3399 1.0438 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0646 -1.3202 1.6733 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3481 -1.6862 2.8126 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9852 -2.9890 1.9926 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2298 -4.3512 2.5779 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6817 -1.9176 3.0048 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6393 4.1229 -1.1296 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4473 2.7456 0.0669 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3229 2.7156 -1.6579 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8558 0.9409 -0.3494 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5339 0.4130 -1.9701 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3737 0.6919 -2.9896 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8850 0.4635 -3.9091 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7949 2.6237 -3.5064 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1397 4.0924 -3.2128 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9121 2.7101 -3.9643 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4444 2.6777 -0.5877 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0154 4.1216 -1.5128 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7175 2.7338 -2.3271 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0222 3.9460 0.6526 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3916 2.4304 1.1750 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7775 -1.3443 0.4884 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6253 -1.7243 -2.2861 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6105 3.3703 2.0340 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4808 -1.2702 -0.8228 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1147 -0.5507 0.7107 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2609 -3.5064 -0.0120 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5804 -1.3313 -3.2861 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1142 -3.0220 -3.4085 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6219 -2.5920 -2.6059 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9553 -0.4630 -0.3056 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4154 -1.7687 3.7581 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3295 -2.9635 -0.1892 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5152 -3.7636 -1.8463 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3541 -3.8309 -2.4973 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5867 -3.8825 -2.4586 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4322 -4.0477 -4.0038 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4376 -0.4889 -4.3953 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8008 -2.1314 -4.8692 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4856 -1.4855 -3.3667 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6813 6.5797 3.3592 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7775 5.2297 3.0332 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7828 6.6383 1.9631 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7289 7.1512 0.5881 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5179 6.7800 1.7919 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4642 5.9224 0.2432 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3413 -4.7026 3.1121 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4667 -5.0869 1.8023 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0709 -4.3200 3.2779 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5817 -1.6844 3.5832 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2983 -0.9863 2.5842 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9141 -2.2737 3.7014 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7369 -1.2031 0.7483 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3322 -2.4324 4.5763 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 27 1 0 0 0 0
2 12 2 0 0 0 0
3 18 2 0 0 0 0
4 23 2 0 0 0 0
5 40 1 0 0 0 0
5 91 1 0 0 0 0
6 41 1 0 0 0 0
6 92 1 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 16 1 0 0 0 0
7 17 1 0 0 0 0
8 12 1 0 0 0 0
8 13 1 0 0 0 0
8 15 1 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
9 14 1 0 0 0 0
9 18 1 0 0 0 0
10 11 1 0 0 0 0
10 19 1 0 0 0 0
10 45 1 0 0 0 0
11 46 1 0 0 0 0
11 47 1 0 0 0 0
13 20 2 0 0 0 0
14 21 1 0 0 0 0
14 48 1 0 0 0 0
14 49 1 0 0 0 0
15 22 1 0 0 0 0
15 50 1 0 0 0 0
15 51 1 0 0 0 0
16 52 1 0 0 0 0
16 53 1 0 0 0 0
16 54 1 0 0 0 0
17 55 1 0 0 0 0
17 56 1 0 0 0 0
17 57 1 0 0 0 0
18 20 1 0 0 0 0
19 24 1 0 0 0 0
19 58 1 0 0 0 0
19 59 1 0 0 0 0
20 23 1 0 0 0 0
21 25 1 0 0 0 0
21 26 1 0 0 0 0
21 60 1 0 0 0 0
22 29 2 0 0 0 0
22 61 1 0 0 0 0
23 28 1 0 0 0 0
24 30 2 0 0 0 0
24 62 1 0 0 0 0
25 31 1 0 0 0 0
25 63 1 0 0 0 0
25 64 1 0 0 0 0
26 32 1 0 0 0 0
26 35 2 0 0 0 0
27 28 1 0 0 0 0
27 33 2 0 0 0 0
28 34 2 0 0 0 0
29 36 1 0 0 0 0
29 37 1 0 0 0 0
30 38 1 0 0 0 0
30 39 1 0 0 0 0
31 42 2 0 0 0 0
31 65 1 0 0 0 0
32 66 1 0 0 0 0
32 67 1 0 0 0 0
32 68 1 0 0 0 0
33 40 1 0 0 0 0
33 69 1 0 0 0 0
34 41 1 0 0 0 0
34 70 1 0 0 0 0
35 71 1 0 0 0 0
35 72 1 0 0 0 0
36 73 1 0 0 0 0
36 74 1 0 0 0 0
36 75 1 0 0 0 0
37 76 1 0 0 0 0
37 77 1 0 0 0 0
37 78 1 0 0 0 0
38 79 1 0 0 0 0
38 80 1 0 0 0 0
38 81 1 0 0 0 0
39 82 1 0 0 0 0
39 83 1 0 0 0 0
39 84 1 0 0 0 0
40 41 2 0 0 0 0
42 43 1 0 0 0 0
42 44 1 0 0 0 0
43 85 1 0 0 0 0
43 86 1 0 0 0 0
43 87 1 0 0 0 0
44 88 1 0 0 0 0
44 89 1 0 0 0 0
44 90 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,13S,15R)-6,7-dihydroxy-16,16-dimethyl-1,15-bis(3-methylbut-2-enyl)-13-[(2R)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]-3-oxatetracyclo[11.3.1.02,11.04,9]heptadeca-2(11),4,6,8-tetraene-10,12,17-trione
4.2 InChl
InChI=1S/C38H48O6/c1-21(2)11-13-25(24(7)8)19-37-20-26(14-12-22(3)4)36(9,10)38(35(37)43,16-15-23(5)6)34-31(33(37)42)32(41)27-17-28(39)29(40)18-30(27)44-34/h11-12,15,17-18,25-26,39-40H,7,13-14,16,19-20H2,1-6,8-10H3/t25-,26-,37-,38+/m1/s1
4.3 InChlKey
RVGCPTDXROBGMO-IXRBHGNGSA-N
4.4 Canonical SMILES
CC(=CCC1CC2(C(=O)C3=C(C(C2=O)(C1(C)C)CC=C(C)C)OC4=CC(=C(C=C4C3=O)O)O)CC(CC=C(C)C)C(=C)C)C
4.5 lsomeric SMILES
CC(=CC[C@@H]1C[C@@]2(C(=O)C3=C([C@@](C2=O)(C1(C)C)CC=C(C)C)OC4=CC(=C(C=C4C3=O)O)O)C[C@@H](CC=C(C)C)C(=C)C)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
