3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
82 86 0 1 0 0 0 0 0999 V2000
4.0117 -0.6859 0.4536 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4194 -2.3859 -1.0713 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7369 0.5993 -1.5221 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6598 -0.7671 -0.1714 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5827 -0.2294 1.1123 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9062 -0.6783 1.2373 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3334 -1.1885 0.1225 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3054 0.6131 -0.4992 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4399 0.6383 0.5566 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7648 -1.3917 -1.2847 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7962 -0.7133 0.3049 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7291 -1.0216 -1.2774 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9786 -1.6040 0.0304 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4553 -0.3929 2.3765 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5284 1.7447 0.3063 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9042 -0.5009 1.8386 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7914 0.7556 -1.9549 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6842 0.1170 2.2595 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8526 0.7001 1.9610 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6837 1.2861 0.7344 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2545 -2.7047 0.5026 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9757 1.7603 -1.1854 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8958 -1.6164 -0.2411 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7976 1.8810 -2.1490 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9771 3.1517 0.6590 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7851 1.5034 1.1809 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2644 -1.3352 0.4136 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0069 -1.4472 -1.7603 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6146 -3.0916 -0.7655 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7369 0.0769 0.1997 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9113 0.3867 -0.3729 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4307 1.7275 -0.6081 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6161 2.9209 -0.1918 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6284 1.8922 -1.1944 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8962 -1.6908 1.6599 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6322 1.4526 -0.3234 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8283 -2.4844 -1.1968 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1632 -1.1854 -2.2829 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9039 0.2684 -0.1745 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8654 -0.0086 -1.6665 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2185 -1.6806 -1.9987 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8247 -2.3071 0.8587 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1913 -1.3031 2.9279 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3552 0.4421 3.0789 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4624 0.4094 2.0791 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3810 -1.3376 2.3588 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9300 0.9384 -2.6089 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2532 -0.1723 -2.3082 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3082 0.1649 3.2770 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3974 1.1944 2.7582 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4113 1.4906 -0.3011 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6919 1.6933 0.8666 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0453 1.9004 1.3784 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2330 -3.0651 0.6426 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6763 -3.3282 -0.2945 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7950 -2.9431 1.4239 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6448 2.6145 -1.3506 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6971 -2.6717 -0.0325 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1594 1.8446 -3.1841 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2969 2.8475 -2.0264 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8196 3.2695 1.7363 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6819 3.9355 0.3577 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0221 3.3580 0.1665 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5640 1.5890 2.2494 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2182 0.5116 1.0135 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5626 2.2428 0.9551 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9971 -2.0405 -0.0025 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2559 -1.5476 1.4868 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9797 -0.3977 -2.0714 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9435 -1.8786 -2.1327 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2102 -1.9815 -2.2796 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0158 0.6878 -2.4494 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4849 -3.7171 0.1232 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8487 -3.7429 -1.6123 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4530 -2.4027 -0.6278 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0927 0.8734 0.5570 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5463 -0.4323 -0.7077 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1192 3.8646 -0.4309 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6497 2.9307 -0.7076 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4405 2.9135 0.8894 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0341 2.8818 -1.3798 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2372 1.0489 -1.5057 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 13 1 0 0 0 0
2 13 1 0 0 0 0
2 29 1 0 0 0 0
3 22 1 0 0 0 0
3 72 1 0 0 0 0
4 6 1 0 0 0 0
4 8 1 0 0 0 0
4 10 1 0 0 0 0
4 13 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 14 1 0 0 0 0
5 20 1 0 0 0 0
6 18 1 0 0 0 0
6 35 1 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
7 21 1 0 0 0 0
8 9 1 0 0 0 0
8 17 1 0 0 0 0
8 36 1 0 0 0 0
9 15 1 0 0 0 0
9 19 1 0 0 0 0
10 12 1 0 0 0 0
10 37 1 0 0 0 0
10 38 1 0 0 0 0
11 16 1 0 0 0 0
11 23 1 0 0 0 0
11 39 1 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
13 42 1 0 0 0 0
14 16 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
15 22 1 0 0 0 0
15 25 1 0 0 0 0
15 26 1 0 0 0 0
16 45 1 0 0 0 0
16 46 1 0 0 0 0
17 24 1 0 0 0 0
17 47 1 0 0 0 0
17 48 1 0 0 0 0
18 19 2 0 0 0 0
18 49 1 0 0 0 0
19 50 1 0 0 0 0
20 51 1 0 0 0 0
20 52 1 0 0 0 0
20 53 1 0 0 0 0
21 54 1 0 0 0 0
21 55 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
23 27 1 0 0 0 0
23 28 1 0 0 0 0
23 58 1 0 0 0 0
24 59 1 0 0 0 0
24 60 1 0 0 0 0
25 61 1 0 0 0 0
25 62 1 0 0 0 0
25 63 1 0 0 0 0
26 64 1 0 0 0 0
26 65 1 0 0 0 0
26 66 1 0 0 0 0
27 30 1 0 0 0 0
27 67 1 0 0 0 0
27 68 1 0 0 0 0
28 69 1 0 0 0 0
28 70 1 0 0 0 0
28 71 1 0 0 0 0
29 73 1 0 0 0 0
29 74 1 0 0 0 0
29 75 1 0 0 0 0
30 31 2 0 0 0 0
30 76 1 0 0 0 0
31 32 1 0 0 0 0
31 77 1 0 0 0 0
32 33 1 0 0 0 0
32 34 2 0 0 0 0
33 78 1 0 0 0 0
33 79 1 0 0 0 0
33 80 1 0 0 0 0
34 81 1 0 0 0 0
34 82 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,4S,5S,8R,9R,12S,13S,16S)-19-methoxy-5,9,17,17-tetramethyl-8-[(2R,4E)-6-methylhepta-4,6-dien-2-yl]-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-2-en-16-ol
4.2 InChl
InChI=1S/C31H48O3/c1-20(2)10-9-11-21(3)22-14-16-29(7)23-15-17-31-24(12-13-25(32)27(31,4)5)30(23,26(33-8)34-31)19-18-28(22,29)6/h9-10,15,17,21-26,32H,1,11-14,16,18-19H2,2-8H3/b10-9+/t21-,22-,23+,24+,25+,26?,28-,29+,30+,31-/m1/s1
4.3 InChlKey
WCMMZXFPTXDTOT-MQENPAHKSA-N
4.4 Canonical SMILES
CC(CC=CC(=C)C)C1CCC2(C1(CCC34C2C=CC5(C3CCC(C5(C)C)O)OC4OC)C)C
4.5 lsomeric SMILES
C[C@H](C/C=C/C(=C)C)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2C=C[C@]5([C@H]3CC[C@@H](C5(C)C)O)OC4OC)C)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
