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
-2.7040 2.6745 -1.6698 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6327 -0.9206 0.0613 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0559 3.4782 0.7325 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2882 -1.2930 0.0119 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1067 -0.1454 -0.7970 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9300 -2.3793 -1.9141 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6790 2.3123 2.1713 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8840 3.9625 1.2190 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2029 -3.1890 -0.0190 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5706 5.6772 0.4038 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3169 -1.9600 -0.8472 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1283 -0.7763 -1.6994 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4106 0.6270 -1.5256 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7690 1.6966 -1.4815 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4445 1.0263 -0.3499 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0371 1.4049 -2.3796 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9453 2.5029 -0.4732 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2229 -0.7890 -1.3022 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2351 3.1432 -1.6158 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7640 3.4877 -0.5087 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6641 0.0719 -0.1425 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5425 -0.0438 -2.1091 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4213 -1.0794 -2.2240 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1501 0.5923 -2.8883 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5219 0.4689 1.0851 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9513 2.8796 0.6320 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0831 1.8955 0.9402 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7903 1.6024 -3.8894 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1784 2.3950 -2.0100 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1901 1.9977 -0.1136 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7534 0.3029 2.3764 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5702 -2.1829 0.5727 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5662 4.6461 1.0625 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2139 -2.2015 -0.3821 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4097 -0.5219 -0.7453 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1057 -0.5386 3.3541 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0260 -2.1683 2.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2636 4.4887 2.3797 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7028 -3.5794 -0.1714 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8728 -0.5887 0.6638 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5715 -4.4482 -1.2547 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3528 -4.0050 1.1101 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8724 -1.4911 1.0275 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3090 0.2517 1.6236 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0902 -5.7423 -1.0568 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8715 -5.2991 1.3081 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3081 -1.5530 2.3511 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7448 0.1899 2.9473 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7403 -6.1678 0.2247 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7444 -0.7124 3.3110 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1615 1.6324 -0.4540 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8522 0.9683 0.5725 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5367 -1.5440 -1.5346 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0646 3.8531 -1.5554 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2282 3.2991 -2.5947 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1589 4.4931 -0.7117 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2867 0.1581 -1.0390 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2904 -0.2922 -2.8731 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0823 -1.1364 -3.2617 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1158 0.0856 -2.8087 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3304 1.5837 -3.3066 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6136 0.0311 -3.6533 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3815 -0.2139 1.1445 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7331 1.5254 -4.4455 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3751 2.5917 -4.1060 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1259 0.8583 -4.3245 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1300 2.0765 -2.4521 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3220 2.4632 -0.9262 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9837 3.4052 -2.3847 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9146 3.6185 -1.7698 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0751 1.4338 0.2037 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8937 1.6282 -1.0975 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5128 3.0384 -0.2381 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8756 0.9224 2.5398 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6785 -2.5508 -2.5106 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0668 3.1944 2.0393 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5175 -0.6008 4.2631 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9769 -1.1784 3.2678 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1008 -1.9807 2.0427 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4784 -1.4045 2.5587 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8166 -3.1399 2.4568 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7633 5.4260 2.6402 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5343 4.2538 3.1590 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0173 3.7004 2.3070 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8388 -4.1260 -2.2578 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4517 -3.3396 1.9633 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3195 -2.1547 0.2921 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5360 0.9715 1.3674 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9870 -6.4183 -1.9005 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5982 -5.6299 2.3058 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0859 -2.2560 2.6346 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3073 0.8457 3.6943 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3649 -7.1752 0.3788 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0839 -0.7604 4.3415 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 22 1 0 0 0 0
5 35 1 0 0 0 0
6 23 1 0 0 0 0
6 75 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 74 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 79 1 0 0 0 0
37 80 1 0 0 0 0
37 81 1 0 0 0 0
38 82 1 0 0 0 0
38 83 1 0 0 0 0
38 84 1 0 0 0 0
39 41 2 0 0 0 0
39 42 1 0 0 0 0
40 43 2 0 0 0 0
40 44 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
[(2R,3R,4S,4aR,4bR,5S,6R,7R,8aR,10S,10aS)-5,10-diacetyloxy-7-benzoyloxy-3-ethenyl-2,6,10a-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/c1-8-24-28(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(27(41)31(36)48-21(3)40)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-/m1/s1
4.3 InChlKey
UIOAMSFHGBMZTF-MRTIZOOFSA-N
4.4 Canonical 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)OC(=O)C5=CC=CC=C5)O)OC(=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
