3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
94 98 0 1 0 0 0 0 0999 V2000
2.3467 2.7611 1.8641 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1486 -1.4419 -0.2731 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6101 2.0528 -1.7130 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4199 0.7882 0.6880 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7073 -3.8441 1.0019 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1388 -3.0267 -1.2131 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1558 3.3322 -0.5703 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5910 4.5167 -0.5776 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6299 -2.5312 0.7013 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6025 2.9337 -2.4819 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3769 -0.2116 2.5272 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9967 -5.0986 2.4511 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7624 -0.1715 1.0636 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9535 -0.3490 0.0309 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9577 1.1489 0.6359 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7497 -1.7128 0.1042 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8660 2.4073 0.5710 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8439 -1.4367 0.9777 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8586 0.9073 -0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0699 2.1719 -0.3634 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3536 1.3650 1.4572 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7451 -2.9064 0.0786 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6260 -2.7548 1.1170 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2639 -0.0309 2.5298 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6604 2.8477 1.7673 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0681 3.6409 0.1171 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3952 3.7635 0.5536 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6875 -1.8318 -1.1300 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6686 -1.8338 1.3375 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7237 5.2331 0.8473 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0402 3.0002 2.3481 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0786 -2.0229 -0.2626 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4848 2.4738 -2.6722 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4448 0.2745 1.4091 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0204 -4.9561 1.7275 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3241 2.8654 3.6479 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6911 -1.9647 -1.6139 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8725 2.2901 -4.0278 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7116 0.3781 0.6416 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0246 -6.0084 1.5111 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9577 -2.5077 -1.8295 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0001 -1.3666 -2.6679 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9026 -0.0932 1.1944 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7112 0.9471 -0.6320 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5334 -2.4529 -3.0989 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5758 -1.3119 -3.9372 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0927 0.0042 0.4737 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9015 1.0447 -1.3526 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8424 -1.8550 -4.1527 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0922 0.5731 -0.7998 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4691 -0.3798 -0.9580 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6311 0.9781 -0.4019 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1162 -1.3873 1.7978 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3745 1.0532 0.9471 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6410 0.7742 -0.7590 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7510 3.0293 -0.2702 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2817 0.8412 2.4141 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2821 -3.8484 0.2439 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0648 -2.7786 2.1179 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5508 0.4934 3.1704 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4228 -0.9881 3.0266 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2046 0.5174 2.6067 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0391 3.1617 2.5557 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0882 -2.8488 -1.2176 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1598 -1.6038 -2.0626 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5483 -1.1588 -1.0592 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2843 -2.7394 1.2687 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1281 -1.9106 2.2792 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3580 -0.9869 1.4136 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9771 3.4951 1.7683 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4883 5.8731 -0.0112 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1560 5.6048 1.7070 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7923 5.3783 1.0370 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5154 -3.7721 -1.1746 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8608 3.2141 1.6676 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0319 3.9765 -1.2881 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5525 2.6396 4.3755 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3430 2.9767 4.0022 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6523 1.2325 -4.1939 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5787 2.6239 -4.7934 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9624 2.8901 -4.1070 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0616 -6.2811 0.4534 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2313 -6.8990 2.0920 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9967 -5.6396 1.8479 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5130 -2.9760 -1.0212 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0130 -0.9298 -2.5451 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9238 -0.5399 2.1848 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8087 1.3154 -1.1087 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5202 -2.8743 -3.2663 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0387 -0.8454 -4.7579 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0198 -0.3634 0.9036 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9008 1.4837 -2.3460 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2910 -1.8115 -5.1408 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0186 0.6476 -1.3617 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 70 1 0 0 0 0
2 18 1 0 0 0 0
2 32 1 0 0 0 0
3 20 1 0 0 0 0
3 33 1 0 0 0 0
4 21 1 0 0 0 0
4 34 1 0 0 0 0
5 23 1 0 0 0 0
5 35 1 0 0 0 0
6 22 1 0 0 0 0
6 74 1 0 0 0 0
7 27 1 0 0 0 0
7 76 1 0 0 0 0
8 26 2 0 0 0 0
9 32 2 0 0 0 0
10 33 2 0 0 0 0
11 34 2 0 0 0 0
12 35 2 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 18 1 0 0 0 0
13 24 1 0 0 0 0
14 16 1 0 0 0 0
14 19 1 0 0 0 0
14 51 1 0 0 0 0
15 17 1 0 0 0 0
15 21 1 0 0 0 0
15 52 1 0 0 0 0
16 22 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 26 1 0 0 0 0
18 23 1 0 0 0 0
18 53 1 0 0 0 0
19 20 1 0 0 0 0
19 54 1 0 0 0 0
19 55 1 0 0 0 0
20 56 1 0 0 0 0
21 25 1 0 0 0 0
21 57 1 0 0 0 0
22 23 1 0 0 0 0
22 58 1 0 0 0 0
23 59 1 0 0 0 0
24 60 1 0 0 0 0
24 61 1 0 0 0 0
24 62 1 0 0 0 0
25 27 1 0 0 0 0
25 31 1 0 0 0 0
25 63 1 0 0 0 0
26 27 1 0 0 0 0
27 30 1 0 0 0 0
28 64 1 0 0 0 0
28 65 1 0 0 0 0
28 66 1 0 0 0 0
29 67 1 0 0 0 0
29 68 1 0 0 0 0
29 69 1 0 0 0 0
30 71 1 0 0 0 0
30 72 1 0 0 0 0
30 73 1 0 0 0 0
31 36 2 0 0 0 0
31 75 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 77 1 0 0 0 0
36 78 1 0 0 0 0
37 41 2 0 0 0 0
37 42 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 43 2 0 0 0 0
39 44 1 0 0 0 0
40 82 1 0 0 0 0
40 83 1 0 0 0 0
40 84 1 0 0 0 0
41 45 1 0 0 0 0
41 85 1 0 0 0 0
42 46 2 0 0 0 0
42 86 1 0 0 0 0
43 47 1 0 0 0 0
43 87 1 0 0 0 0
44 48 2 0 0 0 0
44 88 1 0 0 0 0
45 49 2 0 0 0 0
45 89 1 0 0 0 0
46 49 1 0 0 0 0
46 90 1 0 0 0 0
47 50 2 0 0 0 0
47 91 1 0 0 0 0
48 50 1 0 0 0 0
48 92 1 0 0 0 0
49 93 1 0 0 0 0
50 94 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2S,3S,4R,4aS,4bS,5R,6S,7S,8aS,10R,10aR)-6,10-diacetyloxy-5-benzoyloxy-3-ethenyl-2,7,10a-trihydroxy-2,4b,8,8-tetramethyl-1-oxo-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-4-yl] benzoate
4.2 InChl
InChI=1S/C38H44O12/c1-8-24-27(49-32(42)22-15-11-9-12-16-22)29-36(6)25(19-26(47-20(2)39)38(29,46)34(44)37(24,7)45)35(4,5)30(41)28(48-21(3)40)31(36)50-33(43)23-17-13-10-14-18-23/h8-18,24-31,41,45-46H,1,19H2,2-7H3/t24-,25-,26+,27+,28-,29+,30+,31-,36-,37-,38-/m0/s1
4.3 InChlKey
PBUZGANPVDYQRM-FRZINCLTSA-N
4.4 Canonical SMILES
CC(=O)OC1CC2C(C(C(C(C2(C3C1(C(=O)C(C(C3OC(=O)C4=CC=CC=C4)C=C)(C)O)O)C)OC(=O)C5=CC=CC=C5)OC(=O)C)O)(C)C
4.5 lsomeric SMILES
CC(=O)O[C@@H]1C[C@@H]2[C@@]([C@@H]3[C@@]1(C(=O)[C@@]([C@H]([C@H]3OC(=O)C4=CC=CC=C4)C=C)(C)O)O)([C@H]([C@H]([C@H](C2(C)C)O)OC(=O)C)OC(=O)C5=CC=CC=C5)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
