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
-0.9312 1.9145 1.0512 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5861 -0.4447 -0.9526 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2190 -0.7696 0.7621 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9457 -0.2683 -1.4125 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7609 -0.5060 0.5666 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9512 -1.0535 1.8518 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3058 2.4406 -0.0444 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5121 0.7804 0.6573 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5469 -1.8842 -1.2646 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6753 -0.9736 4.0439 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9173 2.2839 -1.6923 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4451 0.9705 -0.6783 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1618 1.2849 -0.2428 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0448 1.4612 -1.1771 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7110 1.1252 0.8639 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7385 0.6137 1.6503 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3927 -0.0807 0.4208 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7538 0.3584 1.8556 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5647 1.6790 -1.5483 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3106 2.0075 -0.9572 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1559 0.6166 1.1501 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1081 2.9728 -1.4653 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9489 1.1459 -1.1377 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6199 3.1755 -1.6967 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2368 1.3635 0.3564 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9231 -0.9165 -0.6360 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5363 0.5260 2.9487 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4077 1.4417 -3.0694 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0690 4.5718 -1.2870 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3462 2.8041 0.7563 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9843 -2.3885 -1.0165 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1995 -1.4102 -0.3477 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9977 3.1238 2.1797 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4179 -1.5891 3.0183 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5767 2.5365 -0.5446 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7334 3.7529 -0.1091 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8429 -3.2497 -0.3333 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1824 -2.8767 -2.0482 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6185 -1.7619 -0.0892 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5763 -3.0718 2.8673 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5158 3.0031 0.5262 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8997 -4.5991 -0.6818 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2393 -4.2261 -2.3967 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0980 -5.0873 -1.7136 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2720 -2.6766 -0.9149 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2977 -1.1783 0.9802 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6049 -3.0077 -0.6712 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6306 -1.5096 1.2239 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2842 -2.4242 0.3983 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1795 0.9065 -2.1006 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6166 2.1923 1.0850 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7700 -0.8885 0.0216 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0164 0.7859 2.8330 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5253 2.7590 -1.3751 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7329 1.3162 -1.6994 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3740 0.6224 2.2233 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2358 3.5617 -0.6054 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4497 3.3199 -2.3375 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7447 1.5522 -1.7706 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8179 3.0566 -2.7704 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5768 0.8366 2.8035 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1106 1.1778 3.7192 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5419 -0.4985 3.3349 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4040 0.3775 -3.3259 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2363 1.9108 -3.6120 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4878 1.8689 -3.4719 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4833 5.3315 -1.8158 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1213 4.7386 -1.5362 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9375 4.7380 -0.2126 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1726 1.1644 0.0553 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9359 3.0307 2.4070 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5680 2.4909 2.8684 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2702 4.1578 2.4242 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0126 3.5580 -1.1363 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7998 4.7898 0.2071 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4863 -2.8916 0.4656 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5150 -2.2275 -2.6079 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4699 -3.5460 3.8470 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7951 -3.4747 2.2165 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5622 -3.2954 2.4562 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4947 2.3052 1.3670 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2343 4.0074 0.8519 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5337 3.0353 0.1275 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5701 -5.2693 -0.1518 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6177 -4.6059 -3.2023 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1432 -6.1377 -1.9859 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7606 -3.1423 -1.7531 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8291 -0.4611 1.6480 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1141 -3.7199 -1.3140 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1601 -1.0550 2.0562 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3221 -2.6818 0.5879 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 16 1 0 0 0 0
2 12 1 0 0 0 0
2 26 1 0 0 0 0
3 21 1 0 0 0 0
3 26 1 0 0 0 0
4 23 1 0 0 0 0
4 26 1 0 0 0 0
5 17 1 0 0 0 0
5 32 1 0 0 0 0
6 18 1 0 0 0 0
6 34 1 0 0 0 0
7 20 1 0 0 0 0
7 35 1 0 0 0 0
8 25 1 0 0 0 0
8 70 1 0 0 0 0
9 32 2 0 0 0 0
10 34 2 0 0 0 0
11 35 2 0 0 0 0
12 14 1 0 0 0 0
12 15 1 0 0 0 0
12 19 1 0 0 0 0
13 14 1 0 0 0 0
13 17 1 0 0 0 0
13 20 1 0 0 0 0
14 22 1 0 0 0 0
14 50 1 0 0 0 0
15 18 1 0 0 0 0
15 21 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 23 1 0 0 0 0
19 28 1 0 0 0 0
19 54 1 0 0 0 0
20 24 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 24 1 0 0 0 0
22 57 1 0 0 0 0
22 58 1 0 0 0 0
23 25 1 0 0 0 0
23 59 1 0 0 0 0
24 29 1 0 0 0 0
24 60 1 0 0 0 0
25 30 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 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 33 1 0 0 0 0
30 36 2 0 0 0 0
31 37 2 0 0 0 0
31 38 1 0 0 0 0
32 39 1 0 0 0 0
33 71 1 0 0 0 0
33 72 1 0 0 0 0
33 73 1 0 0 0 0
34 40 1 0 0 0 0
35 41 1 0 0 0 0
36 74 1 0 0 0 0
36 75 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,4S,5S,6R,8R,9S,10R,11R,13S,15S,16R,18S,19R)-5,9-diacetyloxy-18-hydroxy-4,8,16-trimethyl-13-phenyl-18-prop-1-en-2-yl-7,12,14,17-tetraoxahexacyclo[11.3.1.16,8.111,15.01,10.02,6]nonadecan-19-yl] benzoate
4.2 InChl
InChI=1S/C38H42O11/c1-19(2)35(42)29-21(4)36-26-18-20(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(36)31(35)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
VZHYQMPVSVXQOQ-ZTWATEOSSA-N
4.4 Canonical SMILES
CC1CC2C34C(C5C(C(C3C(C6(C(C2(C1OC(=O)C)O6)OC(=O)C7=CC=CC=C7)C)OC(=O)C)OC(O5)(O4)C8=CC=CC=C8)(C(=C)C)O)C
4.5 lsomeric SMILES
C[C@H]1C[C@H]2[C@@]34[C@@H]([C@H]5[C@]([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@](O5)(O4)C8=CC=CC=C8)(C(=C)C)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
