3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
92 96 0 1 0 0 0 0 0999 V2000
0.1815 -1.4144 2.2861 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1598 1.0025 -1.0522 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3824 0.5500 -1.3380 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8320 0.3641 2.9411 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3622 2.4847 2.1950 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4879 2.8636 -0.5550 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4313 -0.9951 0.2636 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0125 0.0637 -1.6172 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3228 -1.3569 -2.2501 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4981 -0.3677 1.3573 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3205 -2.4345 -1.0980 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9769 -2.3914 -0.2669 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3898 -0.0550 -0.9368 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8854 -1.2153 0.7837 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0030 0.4397 -0.5279 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8003 0.2109 0.7882 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2051 0.7821 2.1291 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5124 -0.0322 1.5382 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1001 1.2106 -2.6517 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7209 -1.7699 -3.3211 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6930 -1.3213 -2.9782 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5556 -3.8806 -1.5654 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5682 0.3876 2.6381 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9045 0.5639 1.7351 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9344 -0.3985 1.9804 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4238 2.4994 -1.9733 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0393 -4.7306 -0.4343 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1125 1.1678 1.1604 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8559 0.4244 3.9488 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1756 1.3575 -0.2122 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8641 -0.4391 0.8080 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4761 3.3069 -2.2060 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3144 -4.9885 -0.0870 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1848 1.5465 1.9737 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3113 1.9276 -0.7888 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6338 0.5586 0.3335 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4885 2.9548 -3.2632 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7507 4.5978 -1.4883 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3204 2.1172 1.3976 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3837 2.3077 0.0175 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4537 -4.4054 -0.8799 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7386 -5.8545 1.0650 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5501 0.4546 -0.8526 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6341 1.9067 1.0039 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1537 -2.1866 -0.4275 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8903 -3.0786 0.5840 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7862 -2.8065 -0.8845 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8885 -2.0904 1.4503 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5226 -1.4821 -0.0697 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3245 1.6600 1.4788 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5883 1.1120 2.9745 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5887 0.8276 0.8588 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8013 0.9531 -3.4436 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8581 1.3568 -3.1639 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7050 -1.0865 -4.1767 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5138 -2.7647 -3.7297 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7434 -1.7818 -2.9334 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7529 -0.5107 -3.7095 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5240 -1.2131 -2.2750 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8749 -2.2428 -3.5411 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3715 -4.3225 -1.9526 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2584 -3.9378 -2.3993 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2376 -1.0185 3.0686 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9506 -1.3775 2.4770 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3185 0.3064 2.7249 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2848 2.8538 -1.2270 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2550 -5.1813 0.1722 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1128 0.7400 4.6746 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8205 0.1350 4.3470 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9071 -1.3947 0.2873 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1414 1.4005 3.0499 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3541 2.0723 -1.8656 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4090 3.6615 -4.0966 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4316 1.9504 -3.6790 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4979 3.0467 -2.8448 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7123 4.5479 -0.9675 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7781 5.4309 -2.1979 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9788 4.8174 -0.7434 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1680 -3.6141 -1.5744 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9545 -5.1946 -1.4504 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1888 -3.9605 -0.1995 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8755 -6.2698 1.5957 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3474 -6.6918 0.7091 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3255 -5.2740 1.7839 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2500 1.1634 -1.6310 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5817 0.6722 -0.5581 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5312 -0.5493 -1.2893 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5671 2.0488 1.5590 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7989 2.0734 1.6875 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5660 2.6972 0.2476 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1424 2.2785 3.1198 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3534 2.9172 -1.5168 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 63 1 0 0 0 0
2 15 1 0 0 0 0
2 30 1 0 0 0 0
3 13 2 0 0 0 0
4 24 2 0 0 0 0
5 39 1 0 0 0 0
5 91 1 0 0 0 0
6 40 1 0 0 0 0
6 92 1 0 0 0 0
7 10 1 0 0 0 0
7 12 1 0 0 0 0
7 13 1 0 0 0 0
7 14 1 0 0 0 0
8 9 1 0 0 0 0
8 13 1 0 0 0 0
8 15 1 0 0 0 0
8 19 1 0 0 0 0
9 11 1 0 0 0 0
9 20 1 0 0 0 0
9 21 1 0 0 0 0
10 16 1 0 0 0 0
10 17 1 0 0 0 0
11 12 1 0 0 0 0
11 22 1 0 0 0 0
11 45 1 0 0 0 0
12 46 1 0 0 0 0
12 47 1 0 0 0 0
14 18 1 0 0 0 0
14 48 1 0 0 0 0
14 49 1 0 0 0 0
15 16 2 0 0 0 0
16 24 1 0 0 0 0
17 23 1 0 0 0 0
17 50 1 0 0 0 0
17 51 1 0 0 0 0
18 23 1 0 0 0 0
18 25 1 0 0 0 0
18 52 1 0 0 0 0
19 26 1 0 0 0 0
19 53 1 0 0 0 0
19 54 1 0 0 0 0
20 55 1 0 0 0 0
20 56 1 0 0 0 0
20 57 1 0 0 0 0
21 58 1 0 0 0 0
21 59 1 0 0 0 0
21 60 1 0 0 0 0
22 27 1 0 0 0 0
22 61 1 0 0 0 0
22 62 1 0 0 0 0
23 29 2 0 0 0 0
24 28 1 0 0 0 0
25 31 1 0 0 0 0
25 64 1 0 0 0 0
25 65 1 0 0 0 0
26 32 2 0 0 0 0
26 66 1 0 0 0 0
27 33 2 0 0 0 0
27 67 1 0 0 0 0
28 30 1 0 0 0 0
28 34 2 0 0 0 0
29 68 1 0 0 0 0
29 69 1 0 0 0 0
30 35 2 0 0 0 0
31 36 2 0 0 0 0
31 70 1 0 0 0 0
32 37 1 0 0 0 0
32 38 1 0 0 0 0
33 41 1 0 0 0 0
33 42 1 0 0 0 0
34 39 1 0 0 0 0
34 71 1 0 0 0 0
35 40 1 0 0 0 0
35 72 1 0 0 0 0
36 43 1 0 0 0 0
36 44 1 0 0 0 0
37 73 1 0 0 0 0
37 74 1 0 0 0 0
37 75 1 0 0 0 0
38 76 1 0 0 0 0
38 77 1 0 0 0 0
38 78 1 0 0 0 0
39 40 2 0 0 0 0
41 79 1 0 0 0 0
41 80 1 0 0 0 0
41 81 1 0 0 0 0
42 82 1 0 0 0 0
42 83 1 0 0 0 0
42 84 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
(1R,3S,6S,17S,19S)-6,11,12-trihydroxy-18,18-dimethyl-3,17,19-tris(3-methylbut-2-enyl)-4-methylidene-15-oxapentacyclo[15.3.1.01,6.07,16.09,14]henicosa-7(16),9,11,13-tetraene-8,21-dione
4.2 InChl
InChI=1S/C38H48O6/c1-21(2)10-12-25-19-36-20-26(13-11-22(3)4)35(8,9)37(34(36)42,15-14-23(5)6)33-31(38(36,43)18-24(25)7)32(41)27-16-28(39)29(40)17-30(27)44-33/h10-11,14,16-17,25-26,39-40,43H,7,12-13,15,18-20H2,1-6,8-9H3/t25-,26-,36-,37-,38+/m0/s1
4.3 InChlKey
IXTPTNHKAHBGCY-UOAWKXACSA-N
4.4 Canonical SMILES
CC(=CCC1CC23CC(C(C(C2=O)(C4=C(C3(CC1=C)O)C(=O)C5=CC(=C(C=C5O4)O)O)CC=C(C)C)(C)C)CC=C(C)C)C
4.5 lsomeric SMILES
CC(=CC[C@H]1C[C@]23C[C@@H](C([C@](C2=O)(C4=C([C@@]3(CC1=C)O)C(=O)C5=CC(=C(C=C5O4)O)O)CC=C(C)C)(C)C)CC=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
