3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
91 98 0 1 0 0 0 0 0999 V2000
1.4869 1.2728 -1.3225 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1363 -0.6511 -0.4621 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9507 -0.2393 1.3345 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8454 0.8685 -0.4293 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7453 0.3617 1.5202 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2028 -0.9905 -0.2089 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7198 -1.5948 -1.1207 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9324 1.9697 -0.5191 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0593 -1.7448 1.9611 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5320 -2.0708 -3.2303 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6216 2.2027 1.0394 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7487 1.0615 0.0965 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6093 1.5880 0.9873 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8411 1.0526 0.7130 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1756 0.8490 -0.8089 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1523 -0.1317 -1.4708 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8668 -0.4574 -0.1236 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3721 -0.2791 -1.5415 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8948 2.0047 1.4110 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6830 0.5874 -1.0663 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9681 1.8901 0.5175 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8463 3.1021 0.8420 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6158 1.6148 -0.4293 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3574 1.6823 1.0719 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3797 3.2676 0.9043 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2744 -0.2267 0.3128 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8423 -0.6980 -2.7103 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7562 2.0477 2.9438 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7609 2.9127 -1.1335 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8512 4.4432 0.0583 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2828 -1.3128 0.5654 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6804 3.9119 -0.4964 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6653 -1.6064 0.9100 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1075 3.1771 -2.2746 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2950 -2.3875 -2.0724 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2319 2.1268 -0.1179 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4479 -2.3399 -0.3638 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0533 -1.2933 1.7279 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0464 -2.1058 0.6926 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6051 -3.7335 -1.4904 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1335 2.1953 -1.3132 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3836 -3.3477 -0.1304 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9890 -2.3011 1.9612 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1542 -3.3283 1.0322 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7170 -2.7716 1.7185 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6729 -1.9101 -0.5382 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0142 -3.2416 1.5137 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9700 -2.3803 -0.7431 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6407 -3.0460 0.2829 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8683 1.3109 2.0203 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9223 1.7963 -1.2993 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2398 -1.0727 0.5288 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6417 -0.1279 -2.5960 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7263 3.0229 1.0393 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8824 0.4601 -2.1375 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3958 1.4230 1.4154 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4549 3.4628 -0.1171 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3717 3.6848 1.6370 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0372 2.3729 1.5840 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6581 3.4696 1.9473 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9106 -0.4557 -2.7232 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4107 -0.2850 -3.6285 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7435 -1.7878 -2.7477 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6133 -0.1822 2.2434 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9840 1.0811 3.4043 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4506 2.7826 3.3668 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7521 2.3434 3.2580 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3383 5.3623 0.3618 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9252 4.6132 0.1796 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6449 4.2817 -1.0051 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6515 3.4612 -0.2678 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2478 4.3108 0.4262 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8707 4.7642 -1.1582 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4476 2.4891 -2.7848 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2346 4.1399 -2.7619 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8631 -2.3693 -1.2791 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9475 -0.4982 2.4608 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6765 -4.2378 -1.2119 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2575 -3.6210 -0.6208 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1257 -4.3402 -2.2367 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0302 1.2840 -1.9077 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8865 3.0756 -1.9117 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1721 2.2765 -0.9804 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5135 -4.1465 -0.8546 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5907 -2.2851 2.8653 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8834 -4.1125 1.2134 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2465 -2.9341 2.6845 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1894 -1.3967 -1.3644 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5367 -3.7600 2.3124 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4585 -2.2276 -1.7011 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6508 -3.4118 0.1234 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 16 1 0 0 0 0
2 20 1 0 0 0 0
2 26 1 0 0 0 0
3 14 1 0 0 0 0
3 64 1 0 0 0 0
4 23 1 0 0 0 0
4 26 1 0 0 0 0
5 24 1 0 0 0 0
5 26 1 0 0 0 0
6 17 1 0 0 0 0
6 33 1 0 0 0 0
7 18 1 0 0 0 0
7 35 1 0 0 0 0
8 21 1 0 0 0 0
8 36 1 0 0 0 0
9 33 2 0 0 0 0
10 35 2 0 0 0 0
11 36 2 0 0 0 0
12 13 1 0 0 0 0
12 17 1 0 0 0 0
12 21 1 0 0 0 0
13 14 1 0 0 0 0
13 22 1 0 0 0 0
13 50 1 0 0 0 0
14 15 1 0 0 0 0
14 19 1 0 0 0 0
15 18 1 0 0 0 0
15 20 1 0 0 0 0
15 51 1 0 0 0 0
16 17 1 0 0 0 0
16 18 1 0 0 0 0
16 27 1 0 0 0 0
17 52 1 0 0 0 0
18 53 1 0 0 0 0
19 24 1 0 0 0 0
19 28 1 0 0 0 0
19 54 1 0 0 0 0
20 23 1 0 0 0 0
20 55 1 0 0 0 0
21 25 1 0 0 0 0
21 56 1 0 0 0 0
22 25 1 0 0 0 0
22 57 1 0 0 0 0
22 58 1 0 0 0 0
23 24 1 0 0 0 0
23 29 1 0 0 0 0
24 59 1 0 0 0 0
25 30 1 0 0 0 0
25 60 1 0 0 0 0
26 31 1 0 0 0 0
27 61 1 0 0 0 0
27 62 1 0 0 0 0
27 63 1 0 0 0 0
28 65 1 0 0 0 0
28 66 1 0 0 0 0
28 67 1 0 0 0 0
29 32 1 0 0 0 0
29 34 2 0 0 0 0
30 68 1 0 0 0 0
30 69 1 0 0 0 0
30 70 1 0 0 0 0
31 37 2 0 0 0 0
31 38 1 0 0 0 0
32 71 1 0 0 0 0
32 72 1 0 0 0 0
32 73 1 0 0 0 0
33 39 1 0 0 0 0
34 74 1 0 0 0 0
34 75 1 0 0 0 0
35 40 1 0 0 0 0
36 41 1 0 0 0 0
37 42 1 0 0 0 0
37 76 1 0 0 0 0
38 43 2 0 0 0 0
38 77 1 0 0 0 0
39 45 2 0 0 0 0
39 46 1 0 0 0 0
40 78 1 0 0 0 0
40 79 1 0 0 0 0
40 80 1 0 0 0 0
41 81 1 0 0 0 0
41 82 1 0 0 0 0
41 83 1 0 0 0 0
42 44 2 0 0 0 0
42 84 1 0 0 0 0
43 44 1 0 0 0 0
43 85 1 0 0 0 0
44 86 1 0 0 0 0
45 47 1 0 0 0 0
45 87 1 0 0 0 0
46 48 2 0 0 0 0
46 88 1 0 0 0 0
47 49 2 0 0 0 0
47 89 1 0 0 0 0
48 49 1 0 0 0 0
48 90 1 0 0 0 0
49 91 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1R,2S,3S,4R,6R,7S,8S,10S,11R,12R,13S,15R,17S,19R)-3,7-diacetyloxy-11-hydroxy-4,8,12-trimethyl-15-phenyl-17-prop-1-en-2-yl-5,14,16,18-tetraoxahexacyclo[13.2.1.14,6.02,11.06,10.013,17]nonadecan-19-yl] benzoate
4.2 InChl
InChI=1S/C38H42O11/c1-19(2)36-29-21(4)35(42)26-18-20(3)28(43-22(5)39)37(26)33(45-32(41)24-14-10-8-11-15-24)34(7,48-37)30(44-23(6)40)27(35)31(36)47-38(46-29,49-36)25-16-12-9-13-17-25/h8-17,20-21,26-31,33,42H,1,18H2,2-7H3/t20-,21+,26-,27-,28-,29-,30-,31+,33+,34+,35-,36-,37+,38+/m0/s1
4.3 InChlKey
WNPJCCBGGBXPSC-QEDJMQNKSA-N
4.4 Canonical SMILES
CC1CC2C3(C(C4C5(C(C3C(C6(C(C2(C1OC(=O)C)O6)OC(=O)C7=CC=CC=C7)C)OC(=O)C)OC(O4)(O5)C8=CC=CC=C8)C(=C)C)C)O
4.5 lsomeric SMILES
C[C@H]1C[C@H]2[C@]3([C@@H]([C@H]4[C@]5([C@@H]([C@@H]3[C@@H]([C@@]6([C@H]([C@@]2([C@H]1OC(=O)C)O6)OC(=O)C7=CC=CC=C7)C)OC(=O)C)O[C@@](O4)(O5)C8=CC=CC=C8)C(=C)C)C)O
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
