3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
93 97 0 1 0 0 0 0 0999 V2000
3.2232 1.1991 1.0546 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2086 -1.2450 1.1743 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3277 -0.2902 -2.1550 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6851 1.1863 -1.0719 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8829 -2.9389 -2.5114 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4481 -1.5907 0.7306 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6499 -3.1256 -2.8829 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2646 5.1755 -0.9598 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7461 5.2261 -3.1670 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5063 -1.0676 0.5545 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5251 -1.0633 1.7287 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4878 0.4034 2.2225 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6645 0.3848 0.0031 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9302 -1.5230 1.2863 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7540 -2.1908 -0.4212 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9148 -2.8818 0.5951 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4039 1.0969 -0.4835 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3514 0.6601 3.2272 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7890 0.9142 2.8500 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8155 -3.0090 -0.4074 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6804 0.4916 -1.1053 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6797 -2.4883 -1.3940 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1704 -1.6502 0.3810 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3264 -2.2163 -0.8831 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6830 2.5394 -0.7883 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1120 -1.4644 0.9001 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7934 -2.5709 -1.6426 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2342 -1.8182 0.1462 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0798 -2.3678 -1.1278 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5359 3.1568 -1.9760 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2884 -0.8723 2.2646 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6527 -1.9175 0.0050 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2532 -2.7321 -1.9032 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0488 2.4982 -3.2353 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4563 -2.5182 -1.3668 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3847 0.6312 2.2387 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8579 4.6074 -2.1178 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4460 -0.6116 -0.1242 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4278 -2.9070 0.8831 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5187 1.4719 3.2823 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6876 0.4069 -0.9664 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6008 0.9353 4.6869 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6091 2.9684 3.1851 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4649 1.6875 -1.0830 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4637 2.7320 -0.2334 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6244 2.6986 1.0160 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2678 3.9890 -0.4088 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1978 -1.7334 2.5357 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5959 -1.5851 2.1556 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3811 -0.7928 0.6053 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8028 -3.6790 1.3394 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8794 -3.0399 0.0992 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6677 1.1218 0.3230 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9423 0.5688 -1.3183 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4403 0.0138 4.1061 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3689 0.5174 2.7819 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3621 1.7031 3.5659 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6101 0.9325 2.1258 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0844 0.3077 3.7120 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6782 1.9530 3.1839 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8921 -3.8367 -1.1074 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0096 3.1176 0.0735 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9763 -0.2334 -2.8885 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4612 -1.1814 2.9156 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1860 -1.2871 2.7405 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1571 -3.1645 -2.8914 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9275 1.4168 -3.1578 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0812 2.9189 -3.5289 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7599 2.6717 -4.0509 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2653 -3.0533 -3.1920 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3406 -2.7862 -1.9401 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3692 1.0935 1.2526 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6224 -0.1932 0.8759 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4330 -0.8023 -0.5672 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8569 -3.8327 1.0244 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4007 -3.1659 0.4513 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5945 -2.4933 1.8847 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5295 0.0391 -1.9871 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6881 0.6093 -0.5683 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4633 6.1300 -1.0682 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5507 -0.1546 4.7511 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5439 1.2444 5.1503 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7763 1.3347 5.2873 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5235 3.3103 2.1485 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8016 3.4368 3.7570 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5681 3.3202 3.5783 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1049 1.7537 -1.9619 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8473 3.4679 0.9596 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2497 2.9101 1.8905 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1335 1.7434 1.2085 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9620 4.1189 0.4275 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6072 4.8607 -0.4554 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8563 3.9653 -1.3318 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 13 1 0 0 0 0
2 10 1 0 0 0 0
2 23 1 0 0 0 0
3 21 1 0 0 0 0
3 63 1 0 0 0 0
4 21 2 0 0 0 0
5 22 2 0 0 0 0
6 28 1 0 0 0 0
6 32 1 0 0 0 0
7 27 1 0 0 0 0
7 70 1 0 0 0 0
8 37 1 0 0 0 0
8 80 1 0 0 0 0
9 37 2 0 0 0 0
10 11 1 0 0 0 0
10 13 1 0 0 0 0
10 15 1 0 0 0 0
11 12 1 0 0 0 0
11 14 1 0 0 0 0
11 48 1 0 0 0 0
12 18 1 0 0 0 0
12 19 1 0 0 0 0
13 17 1 0 0 0 0
13 21 1 0 0 0 0
14 16 1 0 0 0 0
14 49 1 0 0 0 0
14 50 1 0 0 0 0
15 20 2 0 0 0 0
15 22 1 0 0 0 0
16 20 1 0 0 0 0
16 51 1 0 0 0 0
16 52 1 0 0 0 0
17 25 1 0 0 0 0
17 53 1 0 0 0 0
17 54 1 0 0 0 0
18 55 1 0 0 0 0
18 56 1 0 0 0 0
18 57 1 0 0 0 0
19 58 1 0 0 0 0
19 59 1 0 0 0 0
19 60 1 0 0 0 0
20 61 1 0 0 0 0
22 24 1 0 0 0 0
23 24 1 0 0 0 0
23 26 2 0 0 0 0
24 27 2 0 0 0 0
25 30 2 0 0 0 0
25 62 1 0 0 0 0
26 28 1 0 0 0 0
26 31 1 0 0 0 0
27 29 1 0 0 0 0
28 29 2 0 0 0 0
29 33 1 0 0 0 0
30 34 1 0 0 0 0
30 37 1 0 0 0 0
31 36 1 0 0 0 0
31 64 1 0 0 0 0
31 65 1 0 0 0 0
32 35 1 0 0 0 0
32 38 1 0 0 0 0
32 39 1 0 0 0 0
33 35 2 0 0 0 0
33 66 1 0 0 0 0
34 67 1 0 0 0 0
34 68 1 0 0 0 0
34 69 1 0 0 0 0
35 71 1 0 0 0 0
36 40 2 0 0 0 0
36 72 1 0 0 0 0
38 41 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 42 1 0 0 0 0
40 43 1 0 0 0 0
41 44 1 0 0 0 0
41 78 1 0 0 0 0
41 79 1 0 0 0 0
42 81 1 0 0 0 0
42 82 1 0 0 0 0
42 83 1 0 0 0 0
43 84 1 0 0 0 0
43 85 1 0 0 0 0
43 86 1 0 0 0 0
44 45 2 0 0 0 0
44 87 1 0 0 0 0
45 46 1 0 0 0 0
45 47 1 0 0 0 0
46 88 1 0 0 0 0
46 89 1 0 0 0 0
46 90 1 0 0 0 0
47 91 1 0 0 0 0
47 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
(4R)-4-[(E)-3-carboxybut-2-enyl]-14-hydroxy-6,6,18-trimethyl-21-(3-methylbut-2-enyl)-18-(4-methylpent-3-enyl)-12-oxo-2,5,19-trioxapentacyclo[11.8.0.03,7.03,11.015,20]henicosa-1(13),10,14,16,20-pentaene-4-carboxylic acid
4.2 InChl
InChI=1S/C38H46O9/c1-21(2)11-10-18-36(8)19-17-24-29(39)28-30(40)26-12-9-13-27-35(6,7)47-37(34(43)44,20-16-23(5)33(41)42)38(26,27)46-32(28)25(31(24)45-36)15-14-22(3)4/h11-12,14,16-17,19,27,39H,9-10,13,15,18,20H2,1-8H3,(H,41,42)(H,43,44)/b23-16+/t27?,36?,37-,38?/m0/s1
4.3 InChlKey
VDSCKSOYNLTQSY-VGJPRPLGSA-N
4.4 Canonical SMILES
CC(=CCCC1(C=CC2=C(C3=C(C(=C2O1)CC=C(C)C)OC45C(CCC=C4C3=O)C(O[C@@]5(C/C=C(\C)/C(=O)O)C(=O)O)(C)C)O)C)C
4.5 lsomeric SMILES
-
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
