3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
87 90 0 1 0 0 0 0 0999 V2000
3.8199 2.8801 -1.9348 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9095 3.6574 -0.2820 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4768 -1.4013 2.6654 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2288 -2.1408 0.1216 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7763 1.5141 0.7571 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3628 0.0854 -3.4411 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0023 -4.0553 0.5310 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5351 1.1354 2.2001 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0675 1.0944 -1.2899 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0946 0.5392 1.9991 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5082 1.5224 0.8722 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9604 1.8365 -1.4164 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5150 2.3803 0.0125 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7775 0.5103 -1.4091 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2434 -0.4637 1.5883 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9034 -0.2719 2.6598 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7855 -0.5758 -0.9361 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0616 -1.3410 0.3333 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3437 2.2709 1.5565 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7671 1.7164 -2.4007 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4633 -0.0737 2.0009 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8569 1.3971 1.8399 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7206 1.4079 3.1455 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6274 -0.7647 -1.6179 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1198 0.7205 -0.6526 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2763 0.0828 -2.8345 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2034 0.3142 -2.5708 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3592 3.5330 2.0196 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6330 -1.8808 -1.4721 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0494 -3.4861 0.2538 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0967 1.3601 1.0801 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9447 1.5534 -0.1608 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3479 -4.1920 0.0053 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2551 0.7458 -0.1185 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.0332 -0.7550 -0.0255 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6390 0.3195 -2.4516 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4827 0.8646 -1.0106 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9700 -1.5595 0.6234 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8933 -1.3279 -0.5895 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7667 -2.9369 0.7085 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6902 -2.7054 -0.5043 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6269 -3.5097 0.1447 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9875 0.9103 0.1365 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3974 2.6288 0.6064 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1848 0.0751 1.5469 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8082 -0.0052 3.7207 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0877 -1.3497 2.6489 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2041 -1.9755 0.5670 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9272 2.3619 -2.1348 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0833 2.0364 -3.4027 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2311 -0.5910 2.5904 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4748 -0.5796 1.0290 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3126 1.7383 2.7801 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5247 2.0475 2.7683 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9858 2.0474 3.6423 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1511 0.7761 3.9315 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6324 -0.2230 -0.4453 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0168 1.2770 0.2783 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8188 1.3198 -1.2510 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4814 -0.0455 -3.5734 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8091 -0.8754 -2.7777 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9751 0.8128 -3.2586 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0251 2.6860 -2.8639 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0016 3.5174 -0.5945 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9221 -2.1881 2.5392 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5022 3.9512 2.5310 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2314 4.1712 1.9460 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4158 -2.3185 -2.4532 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3067 -1.5067 -1.0559 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9802 -2.7075 -0.8510 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1779 2.6259 -0.2031 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3401 1.3394 -1.0482 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0903 -3.8711 0.7402 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1998 -5.2708 0.1073 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6948 -3.9826 -1.0098 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7688 1.0692 0.7989 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8928 -0.7460 -2.4155 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1574 0.7135 -3.3358 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5759 0.4451 -2.6799 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8044 1.4005 -0.1104 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7500 -0.1913 -0.9076 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0857 1.2680 -1.8330 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8549 -1.1288 1.0836 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1389 -0.7503 -1.1119 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4940 -3.5627 1.2173 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8032 -3.1520 -0.9443 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4682 -4.5821 0.2116 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 63 1 0 0 0 0
2 13 1 0 0 0 0
2 64 1 0 0 0 0
3 15 1 0 0 0 0
3 65 1 0 0 0 0
4 18 1 0 0 0 0
4 30 1 0 0 0 0
5 22 1 0 0 0 0
5 31 1 0 0 0 0
6 27 2 0 0 0 0
7 30 2 0 0 0 0
8 31 2 0 0 0 0
9 34 1 0 0 0 0
9 36 1 0 0 0 0
9 37 1 0 0 0 0
10 11 1 0 0 0 0
10 15 1 0 0 0 0
10 16 1 0 0 0 0
10 23 1 0 0 0 0
11 13 1 0 0 0 0
11 19 1 0 0 0 0
11 43 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 20 1 0 0 0 0
13 44 1 0 0 0 0
14 17 1 0 0 0 0
14 25 1 0 0 0 0
14 26 1 0 0 0 0
15 18 1 0 0 0 0
15 45 1 0 0 0 0
16 21 1 0 0 0 0
16 46 1 0 0 0 0
16 47 1 0 0 0 0
17 18 1 0 0 0 0
17 24 2 0 0 0 0
18 48 1 0 0 0 0
19 22 1 0 0 0 0
19 28 2 0 0 0 0
20 27 1 0 0 0 0
20 49 1 0 0 0 0
20 50 1 0 0 0 0
21 22 1 0 0 0 0
21 51 1 0 0 0 0
21 52 1 0 0 0 0
22 53 1 0 0 0 0
23 54 1 0 0 0 0
23 55 1 0 0 0 0
23 56 1 0 0 0 0
24 27 1 0 0 0 0
24 29 1 0 0 0 0
25 57 1 0 0 0 0
25 58 1 0 0 0 0
25 59 1 0 0 0 0
26 60 1 0 0 0 0
26 61 1 0 0 0 0
26 62 1 0 0 0 0
28 66 1 0 0 0 0
28 67 1 0 0 0 0
29 68 1 0 0 0 0
29 69 1 0 0 0 0
29 70 1 0 0 0 0
30 33 1 0 0 0 0
31 32 1 0 0 0 0
32 34 1 0 0 0 0
32 71 1 0 0 0 0
32 72 1 0 0 0 0
33 73 1 0 0 0 0
33 74 1 0 0 0 0
33 75 1 0 0 0 0
34 35 1 0 0 0 0
34 76 1 0 0 0 0
35 38 2 0 0 0 0
35 39 1 0 0 0 0
36 77 1 0 0 0 0
36 78 1 0 0 0 0
36 79 1 0 0 0 0
37 80 1 0 0 0 0
37 81 1 0 0 0 0
37 82 1 0 0 0 0
38 40 1 0 0 0 0
38 83 1 0 0 0 0
39 41 2 0 0 0 0
39 84 1 0 0 0 0
40 42 2 0 0 0 0
40 85 1 0 0 0 0
41 42 1 0 0 0 0
41 86 1 0 0 0 0
42 87 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1S,2S,3R,5S,8R,9R,10R)-10-acetyloxy-1,2,9-trihydroxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] (3R)-3-(dimethylamino)-3-phenylpropanoate
4.2 InChl
InChI=1S/C33H45NO8/c1-18-23(36)17-33(40)29(38)27-19(2)24(42-25(37)16-22(34(7)8)21-12-10-9-11-13-21)14-15-32(27,6)30(39)28(41-20(3)35)26(18)31(33,4)5/h9-13,22,24,27-30,38-40H,2,14-17H2,1,3-8H3/t22-,24+,27+,28-,29+,30+,32-,33-/m1/s1
4.3 InChlKey
XMZFIBDTPOUHMW-IMJFYWAGSA-N
4.4 Canonical SMILES
CC1=C2[C@H]([C@@H]([C@@]3(CC[C@@H](C(=C)[C@H]3[C@@H]([C@@](C2(C)C)(CC1=O)O)O)OC(=O)C[C@H](C4=CC=CC=C4)N(C)C)C)O)OC(=O)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
