3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
93 96 0 1 0 0 0 0 0999 V2000
-3.6540 -2.1208 -0.0357 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9312 -3.2109 0.2036 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8859 0.2843 0.6389 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6188 -0.6445 -0.7967 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3919 2.9388 0.7667 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7210 -1.6313 -0.9439 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7961 -3.2440 2.5095 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6414 0.6651 2.9042 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7358 5.2224 0.8279 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5867 -2.7073 -0.4148 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6277 -1.1399 -1.0030 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7808 0.1125 -1.5199 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0574 2.4612 -1.9241 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3398 2.3175 -1.0738 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4821 1.1122 -2.4939 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1316 -0.8803 -0.5683 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8451 -1.7855 0.2116 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8974 1.5623 0.1921 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4655 0.1967 0.4943 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9807 3.2877 -1.1777 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5694 -0.4443 -2.0310 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6376 -1.4031 0.3198 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7368 -2.1797 -2.1768 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3532 -1.2640 -1.0216 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9669 3.1501 0.3632 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8767 2.0709 0.9339 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0474 3.6929 -0.9486 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4300 1.4727 -1.8072 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4939 1.5847 2.3091 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0528 -0.3488 -3.2830 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9625 -2.3514 -0.3086 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8943 -3.8102 1.4292 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3330 0.5229 1.9049 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1253 4.0703 0.9627 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6451 -1.4911 -0.5026 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3620 -3.6613 0.2999 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9939 -5.2967 1.2667 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8302 0.5895 1.9040 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5160 3.6979 1.3789 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8626 -0.6729 -0.3024 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0209 -1.2752 0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2987 -0.5730 0.2159 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3041 0.7887 0.5187 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5028 -1.2699 0.1154 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5136 1.4534 0.7211 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7122 -0.6051 0.3180 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7176 0.7565 0.6208 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4878 0.7004 -0.6514 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3205 3.0380 -2.8242 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7446 1.4726 -3.2194 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2153 0.5908 -3.1129 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6708 -0.7486 -1.4917 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3079 -1.4120 1.1317 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0656 -0.2115 1.4254 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1586 4.3487 -1.4033 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0100 3.0793 -1.6022 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1870 -2.1193 0.9434 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7228 -0.4491 0.8579 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3797 -3.0287 -1.9191 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7701 -2.6117 -2.4520 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1639 -1.7182 -3.0734 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4801 -2.2680 -1.4515 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3329 4.0882 0.8038 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4441 4.4033 -0.3746 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2451 4.1493 -1.9251 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0004 3.5941 -0.4152 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8548 2.1174 -2.5962 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0935 0.6574 -2.4331 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3189 1.2231 -1.2307 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6048 0.9501 2.2589 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2749 1.0340 2.8288 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2628 2.4431 2.9506 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9995 -0.8118 -3.5466 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5333 0.1514 -4.0894 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7555 -4.4669 -0.1217 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4130 -3.8612 0.0722 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2430 -3.6169 1.3855 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9408 -5.5532 0.7850 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9633 -5.7721 2.2513 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1496 -5.6620 0.6769 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1647 1.3919 1.2417 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1845 0.8035 2.9164 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2431 -0.3708 1.5851 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4856 3.1517 2.3250 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1087 4.6065 1.5187 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9866 3.0924 0.6000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7635 0.3984 -0.4333 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0662 -2.3579 0.0963 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3913 1.3672 0.6269 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5178 -2.3310 -0.1209 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5183 2.5126 0.9616 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6499 -1.1476 0.2400 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6593 1.2737 0.7796 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 31 1 0 0 0 0
2 17 1 0 0 0 0
2 32 1 0 0 0 0
3 19 1 0 0 0 0
3 33 1 0 0 0 0
4 24 1 0 0 0 0
4 35 1 0 0 0 0
5 25 1 0 0 0 0
5 34 1 0 0 0 0
6 31 2 0 0 0 0
7 32 2 0 0 0 0
8 33 2 0 0 0 0
9 34 2 0 0 0 0
10 35 2 0 0 0 0
11 12 1 0 0 0 0
11 16 1 0 0 0 0
11 17 1 0 0 0 0
11 23 1 0 0 0 0
12 15 1 0 0 0 0
12 21 1 0 0 0 0
12 48 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 20 1 0 0 0 0
13 49 1 0 0 0 0
14 18 1 0 0 0 0
14 27 1 0 0 0 0
14 28 1 0 0 0 0
15 50 1 0 0 0 0
15 51 1 0 0 0 0
16 19 1 0 0 0 0
16 52 1 0 0 0 0
17 22 1 0 0 0 0
17 53 1 0 0 0 0
18 19 1 0 0 0 0
18 26 2 0 0 0 0
19 54 1 0 0 0 0
20 25 1 0 0 0 0
20 55 1 0 0 0 0
20 56 1 0 0 0 0
21 24 1 0 0 0 0
21 30 2 0 0 0 0
22 24 1 0 0 0 0
22 57 1 0 0 0 0
22 58 1 0 0 0 0
23 59 1 0 0 0 0
23 60 1 0 0 0 0
23 61 1 0 0 0 0
24 62 1 0 0 0 0
25 26 1 0 0 0 0
25 63 1 0 0 0 0
26 29 1 0 0 0 0
27 64 1 0 0 0 0
27 65 1 0 0 0 0
27 66 1 0 0 0 0
28 67 1 0 0 0 0
28 68 1 0 0 0 0
28 69 1 0 0 0 0
29 70 1 0 0 0 0
29 71 1 0 0 0 0
29 72 1 0 0 0 0
30 73 1 0 0 0 0
30 74 1 0 0 0 0
31 36 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 75 1 0 0 0 0
36 76 1 0 0 0 0
36 77 1 0 0 0 0
37 78 1 0 0 0 0
37 79 1 0 0 0 0
37 80 1 0 0 0 0
38 81 1 0 0 0 0
38 82 1 0 0 0 0
38 83 1 0 0 0 0
39 84 1 0 0 0 0
39 85 1 0 0 0 0
39 86 1 0 0 0 0
40 41 2 0 0 0 0
40 87 1 0 0 0 0
41 42 1 0 0 0 0
41 88 1 0 0 0 0
42 43 2 0 0 0 0
42 44 1 0 0 0 0
43 45 1 0 0 0 0
43 89 1 0 0 0 0
44 46 2 0 0 0 0
44 90 1 0 0 0 0
45 47 2 0 0 0 0
45 91 1 0 0 0 0
46 47 1 0 0 0 0
46 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
[(1R,3R,5S,7S,8S,9R,10R,13S)-7,9,10,13-tetraacetyloxy-8,12,15,15-tetramethyl-4-methylidene-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] (E)-3-phenylprop-2-enoate
4.2 InChl
InChI=1S/C37H46O10/c1-20-28-17-27-18-29(43-22(3)38)21(2)33(36(27,7)8)34(45-24(5)40)35(46-25(6)41)37(28,9)31(44-23(4)39)19-30(20)47-32(42)16-15-26-13-11-10-12-14-26/h10-16,27-31,34-35H,1,17-19H2,2-9H3/b16-15+/t27-,28-,29+,30+,31+,34-,35+,37+/m1/s1
4.3 InChlKey
MIJTXBNFQDJTPL-PXORYUGNSA-N
4.4 Canonical SMILES
CC1=C2C(C(C3(C(CC(C2(C)C)CC1OC(=O)C)C(=C)C(CC3OC(=O)C)OC(=O)C=CC4=CC=CC=C4)C)OC(=O)C)OC(=O)C
4.5 lsomeric SMILES
CC1=C2[C@H]([C@@H]([C@]3([C@H](C[C@@H](C2(C)C)C[C@@H]1OC(=O)C)C(=C)[C@H](C[C@@H]3OC(=O)C)OC(=O)/C=C/C4=CC=CC=C4)C)OC(=O)C)OC(=O)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
