3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
70 74 0 1 0 0 0 0 0999 V2000
-4.2085 -2.0084 -0.7928 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6598 0.9364 0.2038 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7642 0.0887 -0.1851 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9876 0.5216 -0.0808 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5368 0.6014 -0.0297 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3122 -0.8772 -0.0458 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8025 0.7762 -1.3375 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1162 -0.8315 0.5553 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3422 -0.6641 0.2746 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9134 0.3407 -0.1070 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1918 1.7107 0.4777 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2166 -1.9461 0.5849 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3446 1.6678 0.3973 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5937 -1.9557 -0.0762 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3712 0.0354 0.3488 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0084 -2.0358 0.1897 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2400 1.8180 0.4416 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7932 -0.5480 -0.2995 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4568 -1.5150 0.3050 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0486 -0.7683 2.1125 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8557 0.3638 -1.6646 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4873 0.7734 -0.3841 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5706 1.9290 0.5302 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4386 0.7785 0.1643 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8494 -0.5639 -1.8359 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6649 -1.7053 0.2307 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6033 2.2147 0.1023 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7195 0.4773 -1.2220 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3020 0.3853 1.1422 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1993 -1.1962 -1.0916 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7543 1.7623 -1.7898 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8757 -0.0039 -2.0870 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4475 -0.6786 1.3725 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5122 2.6401 -0.0109 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4726 1.8315 1.5319 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7567 -2.9344 0.4692 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3497 -1.7744 1.6587 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6675 2.4960 -0.2439 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7441 1.9087 1.3910 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1442 -2.8253 0.2977 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4872 -2.0853 -1.1582 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4399 0.3122 1.4087 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8507 -2.8936 0.8534 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8021 -2.3947 -0.8261 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6544 2.6843 0.7335 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9263 -1.8843 1.2244 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3678 0.0055 2.4742 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6948 -1.7199 2.5259 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0179 -0.5887 2.5836 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3050 -0.5257 -2.1159 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3716 1.2408 -2.0714 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8387 0.4410 -2.0534 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2904 0.7768 -1.4588 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0440 2.8413 0.8731 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4030 -1.4726 -2.2509 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8873 -0.5212 -2.1883 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3426 0.3011 -2.2744 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3243 -2.6760 -0.1432 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6547 -1.7358 1.3262 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7114 -1.5970 -0.0781 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1867 -2.9796 -0.7498 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5575 2.3149 1.1926 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5025 2.7278 -0.2528 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7779 2.8094 -0.2991 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6436 -0.1017 -1.1088 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3335 0.2365 -2.2192 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9932 1.5368 -1.2038 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1566 -0.2774 1.3285 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6789 1.4072 1.2626 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5918 0.1675 1.9463 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
1 61 1 0 0 0 0
2 24 2 0 0 0 0
3 22 1 0 0 0 0
3 28 1 0 0 0 0
3 29 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 7 1 0 0 0 0
4 11 1 0 0 0 0
5 7 1 0 0 0 0
5 9 1 0 0 0 0
5 17 1 0 0 0 0
6 8 1 0 0 0 0
6 12 1 0 0 0 0
6 30 1 0 0 0 0
7 31 1 0 0 0 0
7 32 1 0 0 0 0
8 10 1 0 0 0 0
8 16 1 0 0 0 0
8 20 1 0 0 0 0
9 14 1 0 0 0 0
9 18 1 0 0 0 0
9 33 1 0 0 0 0
10 13 1 0 0 0 0
10 15 1 0 0 0 0
10 21 1 0 0 0 0
11 13 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 14 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
15 19 1 0 0 0 0
15 22 1 0 0 0 0
15 42 1 0 0 0 0
16 19 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
17 23 2 0 0 0 0
17 45 1 0 0 0 0
18 24 1 0 0 0 0
18 25 1 0 0 0 0
18 26 1 0 0 0 0
19 46 1 0 0 0 0
20 47 1 0 0 0 0
20 48 1 0 0 0 0
20 49 1 0 0 0 0
21 50 1 0 0 0 0
21 51 1 0 0 0 0
21 52 1 0 0 0 0
22 27 1 0 0 0 0
22 53 1 0 0 0 0
23 24 1 0 0 0 0
23 54 1 0 0 0 0
25 55 1 0 0 0 0
25 56 1 0 0 0 0
25 57 1 0 0 0 0
26 58 1 0 0 0 0
26 59 1 0 0 0 0
26 60 1 0 0 0 0
27 62 1 0 0 0 0
27 63 1 0 0 0 0
27 64 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 68 1 0 0 0 0
29 69 1 0 0 0 0
29 70 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,3S,8R,11S,12S,14S,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-14-hydroxy-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-en-6-one
4.2 InChl
InChI=1S/C26H41NO2/c1-16(27(6)7)21-17(28)14-24(5)19-9-8-18-22(2,3)20(29)10-11-25(18)15-26(19,25)13-12-23(21,24)4/h10-11,16-19,21,28H,8-9,12-15H2,1-7H3/t16-,17-,18-,19-,21-,23+,24-,25+,26-/m0/s1
4.3 InChlKey
NZZQZWQHKWTQRO-YKKKOGGMSA-N
4.4 Canonical SMILES
CC(C1C(CC2(C1(CCC34C2CCC5C3(C4)C=CC(=O)C5(C)C)C)C)O)N(C)C
4.5 lsomeric SMILES
C[C@@H]([C@H]1[C@H](C[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)C=CC(=O)C5(C)C)C)C)O)N(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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 雀舌黄杨 |
Bodinier Box |
Buxus bodinieri |
7. 相关靶点
8. 相关疾病
