3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
92 96 0 1 0 0 0 0 0999 V2000
3.1322 -2.2028 1.7413 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0245 3.1952 0.1958 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5573 1.8223 -2.4428 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7966 -2.2884 -2.2081 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7109 -1.0183 -0.2460 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6717 -0.4047 4.0570 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3923 -1.8199 2.0289 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5119 3.6465 -1.4695 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4092 3.1884 -2.6454 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3442 -2.3440 -4.4729 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8765 -2.4187 -1.6665 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2404 0.9476 1.1430 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7184 -0.4993 0.4831 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4350 1.4346 2.1026 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2091 -0.1328 -1.0400 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7687 0.0560 2.7088 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9205 -0.8356 1.4536 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9502 1.8078 -0.0942 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9869 1.4146 -1.1477 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0383 0.7471 2.0383 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5671 -1.5809 0.4205 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4280 -0.9040 -2.1635 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6849 -0.4130 3.6871 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2513 -0.0532 3.3156 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6873 2.0595 1.4412 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0994 2.4771 3.2008 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6992 -0.4367 -1.3669 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4736 -1.5603 -0.7028 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0681 -0.8416 -1.9743 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8977 1.9889 2.3181 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3948 -2.5999 1.2881 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4251 -2.5692 2.0146 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2363 4.0092 -0.5719 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3679 2.7178 -3.0827 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7049 -2.8789 -3.4331 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8317 -1.5436 -0.8165 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4976 -4.0386 2.2997 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4167 5.4375 -0.1553 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7944 3.0531 -4.4261 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1192 -4.3153 -3.3283 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0042 -0.8618 -0.2229 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2381 -1.2016 -0.6221 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4803 -0.6049 -0.1004 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4436 0.6337 0.5401 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6930 -1.2786 -0.2470 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6193 1.1985 1.0343 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8688 -0.7136 0.2470 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8319 0.5249 0.8878 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7201 0.0728 3.2555 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8331 -0.4939 0.9766 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0556 1.5670 -0.4538 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9180 1.9225 -0.9059 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7396 0.1132 1.5016 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6801 -0.4450 -3.1282 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7475 -1.4928 3.8505 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8712 0.0587 4.6606 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1707 1.4513 0.6886 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4662 2.2381 2.1946 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4627 3.0334 0.9936 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8270 3.4409 2.7571 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3047 2.1881 3.8888 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9734 2.6561 3.8406 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8944 -0.3017 -2.4386 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9601 -1.4715 -1.1190 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4120 0.2202 -0.8693 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6244 -2.6145 -0.9855 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4411 0.1858 -1.9942 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5759 -1.3269 -2.8184 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3363 2.8552 2.6638 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4300 2.2947 1.4107 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6610 1.7787 3.0753 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4248 -3.3037 1.1663 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9999 -2.7740 2.1631 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1616 -4.6014 1.4252 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5329 -4.3160 2.5172 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8818 -4.2765 3.1707 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4574 5.7365 -0.3034 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2221 6.0784 -0.7695 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1268 5.5563 0.8917 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4554 3.7590 -4.9370 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7176 2.1468 -5.0320 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8135 3.5191 -4.3037 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4560 -4.8422 -2.6376 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0442 -4.7874 -4.3121 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1565 -4.3778 -2.9899 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8069 -0.1163 0.5387 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3762 -1.9764 -1.3728 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5267 1.2033 0.6593 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7405 -2.2453 -0.7424 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5921 2.1651 1.5291 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8131 -1.2379 0.1331 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7475 0.9652 1.2715 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 32 1 0 0 0 0
2 18 1 0 0 0 0
2 33 1 0 0 0 0
3 19 1 0 0 0 0
3 34 1 0 0 0 0
4 22 1 0 0 0 0
4 35 1 0 0 0 0
5 28 1 0 0 0 0
5 36 1 0 0 0 0
6 24 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 36 2 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 18 1 0 0 0 0
12 20 1 0 0 0 0
13 15 1 0 0 0 0
13 17 1 0 0 0 0
13 21 1 0 0 0 0
14 16 1 0 0 0 0
14 25 1 0 0 0 0
14 26 1 0 0 0 0
15 19 1 0 0 0 0
15 22 1 0 0 0 0
15 27 1 0 0 0 0
16 17 1 0 0 0 0
16 23 1 0 0 0 0
16 49 1 0 0 0 0
17 50 1 0 0 0 0
18 19 1 0 0 0 0
18 51 1 0 0 0 0
19 52 1 0 0 0 0
20 24 1 0 0 0 0
20 30 1 0 0 0 0
20 53 1 0 0 0 0
21 28 1 0 0 0 0
21 31 2 0 0 0 0
22 29 1 0 0 0 0
22 54 1 0 0 0 0
23 24 1 0 0 0 0
23 55 1 0 0 0 0
23 56 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
27 63 1 0 0 0 0
27 64 1 0 0 0 0
27 65 1 0 0 0 0
28 29 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
30 69 1 0 0 0 0
30 70 1 0 0 0 0
30 71 1 0 0 0 0
31 72 1 0 0 0 0
31 73 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 41 1 0 0 0 0
37 74 1 0 0 0 0
37 75 1 0 0 0 0
37 76 1 0 0 0 0
38 77 1 0 0 0 0
38 78 1 0 0 0 0
38 79 1 0 0 0 0
39 80 1 0 0 0 0
39 81 1 0 0 0 0
39 82 1 0 0 0 0
40 83 1 0 0 0 0
40 84 1 0 0 0 0
40 85 1 0 0 0 0
41 42 2 0 0 0 0
41 86 1 0 0 0 0
42 43 1 0 0 0 0
42 87 1 0 0 0 0
43 44 2 0 0 0 0
43 45 1 0 0 0 0
44 46 1 0 0 0 0
44 88 1 0 0 0 0
45 47 2 0 0 0 0
45 89 1 0 0 0 0
46 48 2 0 0 0 0
46 90 1 0 0 0 0
47 48 1 0 0 0 0
47 91 1 0 0 0 0
48 92 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1R,2R,3R,4S,5S,7S,9S,10R,11R,14S)-2,3,5,10-tetraacetyloxy-4,14,15,15-tetramethyl-8-methylidene-13-oxo-7-tetracyclo[9.3.1.01,9.04,9]pentadecanyl] (E)-3-phenylprop-2-enoate
4.2 InChl
InChI=1S/C37H44O11/c1-19-27(42)17-26-31(45-22(4)39)37-20(2)28(48-30(43)16-15-25-13-11-10-12-14-25)18-29(44-21(3)38)35(37,9)32(46-23(5)40)33(47-24(6)41)36(19,37)34(26,7)8/h10-16,19,26,28-29,31-33H,2,17-18H2,1,3-9H3/b16-15+/t19-,26+,28+,29+,31-,32+,33+,35+,36-,37-/m1/s1
4.3 InChlKey
UJXWMCIQXDTSTA-CEHNVHRWSA-N
4.4 Canonical SMILES
CC1C(=O)CC2C(C34C1(C2(C)C)C(C(C3(C(CC(C4=C)OC(=O)C=CC5=CC=CC=C5)OC(=O)C)C)OC(=O)C)OC(=O)C)OC(=O)C
4.5 lsomeric SMILES
C[C@@H]1C(=O)C[C@H]2[C@H]([C@@]34[C@@]1(C2(C)C)[C@H]([C@@H]([C@@]3([C@H](C[C@@H](C4=C)OC(=O)/C=C/C5=CC=CC=C5)OC(=O)C)C)OC(=O)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
