3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
93 97 0 1 0 0 0 0 0999 V2000
2.7990 -2.3773 -1.7468 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5774 1.2182 -0.0822 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3821 -0.4159 1.2963 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3205 -1.4933 -0.8957 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7606 3.6218 -0.1516 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3046 3.1513 -2.0061 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3840 -3.3448 1.1480 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7906 1.2899 -0.7110 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6630 -0.1739 1.5713 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4096 5.4938 -0.8323 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0331 -2.6880 -2.7299 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1403 0.2259 -1.5169 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3234 1.1427 -0.9766 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0851 -1.0803 -0.5651 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4463 2.5964 -1.5860 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4565 -1.8192 -0.4779 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1832 1.0660 -1.4476 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6650 0.3749 -0.9397 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5835 -0.8635 -0.0462 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0378 -2.1090 -0.8823 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0644 3.3100 -1.5155 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0609 2.4551 -2.1024 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3341 -0.2112 -2.9924 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4134 -3.0565 0.4401 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0926 -3.1904 0.2012 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1999 -3.9929 0.3510 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4551 3.4324 -0.7456 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9838 2.6245 -3.0313 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4006 -4.9792 -0.8074 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1141 -4.7706 1.6414 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9138 1.3181 0.1385 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5155 -0.1043 1.9903 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0138 4.7460 0.0388 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2542 -2.0770 -1.6959 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9653 -4.2084 2.8456 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1901 1.4729 1.5892 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1528 0.3473 3.3726 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2249 4.9453 1.5048 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6181 -1.8749 -1.1452 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3099 2.1883 2.0134 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3303 0.9023 2.5278 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7136 -1.7991 -2.0056 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8044 -1.7611 0.2326 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5697 2.3336 3.3762 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5902 1.0476 3.8905 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9950 -1.6094 -1.4884 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0860 -1.5715 0.7497 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7101 1.7631 4.3146 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1812 -1.4957 -0.1108 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0685 1.3264 0.0793 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8681 -0.7039 0.4449 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9616 0.5288 -2.0013 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4546 1.0235 -0.5503 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9789 0.0855 -1.9471 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5405 -1.3979 -0.1272 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1674 -2.5777 -1.8498 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1358 4.2450 -2.0886 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1164 2.3418 -3.1752 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3531 -0.5286 -3.2181 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0918 0.5732 -3.7087 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6657 -1.0356 -3.2565 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9297 -3.8726 -0.0049 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3749 -2.6875 1.1367 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4916 3.1323 -0.9315 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2685 3.3355 0.3296 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3867 4.4971 -0.9995 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2917 2.2124 -3.7629 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9309 2.0833 -3.1219 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1773 3.6570 -3.3483 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7000 -2.7392 -1.6924 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3533 -5.5148 -0.7125 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4127 -4.4825 -1.7817 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5992 -5.7271 -0.8388 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9793 2.6081 -2.4482 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1618 -5.8565 1.5958 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9149 -3.1341 2.9838 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9031 -4.8301 3.7326 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0640 0.5955 3.9243 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6336 -0.4567 3.9002 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5247 1.2399 3.3168 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4914 3.9983 1.9787 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0593 5.6383 1.6446 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6732 5.3600 1.9684 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9877 2.6410 1.2944 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4575 0.3296 2.2277 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5847 -1.8826 -3.0814 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9720 -1.8285 0.9277 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4412 2.8912 3.7065 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9224 0.6012 4.6214 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8477 -1.5494 -2.1583 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2312 -1.4843 1.8225 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9127 1.8757 5.3757 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1790 -1.3480 0.2921 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 70 1 0 0 0 0
2 17 1 0 0 0 0
2 31 1 0 0 0 0
3 19 1 0 0 0 0
3 32 1 0 0 0 0
4 20 1 0 0 0 0
4 34 1 0 0 0 0
5 21 1 0 0 0 0
5 33 1 0 0 0 0
6 22 1 0 0 0 0
6 74 1 0 0 0 0
7 24 2 0 0 0 0
8 31 2 0 0 0 0
9 32 2 0 0 0 0
10 33 2 0 0 0 0
11 34 2 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 17 1 0 0 0 0
12 23 1 0 0 0 0
13 15 1 0 0 0 0
13 18 1 0 0 0 0
13 50 1 0 0 0 0
14 16 1 0 0 0 0
14 20 1 0 0 0 0
14 51 1 0 0 0 0
15 21 1 0 0 0 0
15 27 1 0 0 0 0
15 28 1 0 0 0 0
16 19 1 0 0 0 0
16 24 1 0 0 0 0
17 22 1 0 0 0 0
17 52 1 0 0 0 0
18 19 1 0 0 0 0
18 53 1 0 0 0 0
18 54 1 0 0 0 0
19 55 1 0 0 0 0
20 25 1 0 0 0 0
20 56 1 0 0 0 0
21 22 1 0 0 0 0
21 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 26 1 0 0 0 0
25 26 1 0 0 0 0
25 62 1 0 0 0 0
25 63 1 0 0 0 0
26 29 1 0 0 0 0
26 30 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 71 1 0 0 0 0
29 72 1 0 0 0 0
29 73 1 0 0 0 0
30 35 2 0 0 0 0
30 75 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 76 1 0 0 0 0
35 77 1 0 0 0 0
36 40 2 0 0 0 0
36 41 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 42 2 0 0 0 0
39 43 1 0 0 0 0
40 44 1 0 0 0 0
40 84 1 0 0 0 0
41 45 2 0 0 0 0
41 85 1 0 0 0 0
42 46 1 0 0 0 0
42 86 1 0 0 0 0
43 47 2 0 0 0 0
43 87 1 0 0 0 0
44 48 2 0 0 0 0
44 88 1 0 0 0 0
45 48 1 0 0 0 0
45 89 1 0 0 0 0
46 49 2 0 0 0 0
46 90 1 0 0 0 0
47 49 1 0 0 0 0
47 91 1 0 0 0 0
48 92 1 0 0 0 0
49 93 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2R,4R,4aS,4bS,5R,6S,7S,8aS,10R,10aR)-7,10-diacetyloxy-5-benzoyloxy-2-ethenyl-6,10a-dihydroxy-2,4b,8,8-tetramethyl-1-oxo-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-4-yl] benzoate
4.2 InChl
InChI=1S/C38H44O11/c1-8-36(6)20-25(48-32(42)23-15-11-9-12-16-23)29-37(7)26(19-27(46-21(2)39)38(29,45)34(36)44)35(4,5)30(47-22(3)40)28(41)31(37)49-33(43)24-17-13-10-14-18-24/h8-18,25-31,41,45H,1,19-20H2,2-7H3/t25-,26+,27-,28+,29-,30-,31+,36+,37+,38+/m1/s1
4.3 InChlKey
BXKNTIMTKVZYDP-OFUWLHILSA-N
4.4 Canonical SMILES
CC(=O)OC1CC2C(C(C(C(C2(C3C1(C(=O)C(CC3OC(=O)C4=CC=CC=C4)(C)C=C)O)C)OC(=O)C5=CC=CC=C5)O)OC(=O)C)(C)C
4.5 lsomeric SMILES
CC(=O)O[C@@H]1C[C@@H]2[C@@]([C@@H]3[C@@]1(C(=O)[C@@](C[C@H]3OC(=O)C4=CC=CC=C4)(C)C=C)O)([C@H]([C@H]([C@H](C2(C)C)OC(=O)C)O)OC(=O)C5=CC=CC=C5)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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 猫须草 |
Spicate Clerodendranthus |
Clerodendranthus spicatus |
| 雄蕊装鼠尾草 |
Big-flowered Javatea |
Orthosiphon stamineus |
7. 相关靶点
8. 相关疾病
