3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
66 70 0 1 0 0 0 0 0999 V2000
2.6278 -3.3755 0.0373 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9891 -0.0814 -0.5964 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1691 -0.4709 0.3322 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8638 1.3994 -1.0489 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8726 0.6703 1.1303 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3805 -0.3842 0.0839 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3186 -1.3132 -0.3036 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8177 0.4351 -0.3947 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3211 0.5972 -0.5518 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3992 2.4027 -0.0189 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8044 2.0463 0.4452 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2534 -1.0636 -0.4030 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3516 0.2176 1.2651 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6334 1.5641 -1.1738 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8409 -1.8198 -0.1500 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3876 -1.2343 0.8000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2788 -2.0202 0.3210 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2937 0.8738 1.0180 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6282 -1.0536 0.2981 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4876 1.6405 -2.4319 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2578 0.7737 2.5441 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6504 0.1826 1.2012 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8927 -2.7733 -0.5268 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8785 -0.7710 -1.6257 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5767 1.1820 -1.5213 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3703 2.3758 1.2704 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0395 -0.7112 -1.4955 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7417 -1.1478 1.0887 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3408 -0.1806 1.1610 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4116 3.4130 -0.4493 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7328 2.4651 0.8506 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1616 2.8232 1.1335 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4826 2.0867 -0.4137 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3837 -1.4306 -1.4303 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0137 0.8165 0.6286 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7371 0.3091 2.2866 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0808 2.4145 -1.6700 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1787 -2.5197 0.3744 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7692 -2.0900 -1.2127 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1289 -1.8902 1.6412 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3848 -1.5237 0.4521 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3377 -1.8858 1.4076 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6106 0.4627 1.7747 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4293 -0.9751 -0.4466 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8185 -1.9686 0.8691 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5753 1.5540 -2.4163 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1084 0.9293 -3.1754 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2534 2.6469 -2.7999 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3720 -0.1668 3.0957 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1894 1.0051 2.5111 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7505 1.5569 3.1313 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8061 -0.0965 2.2491 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4828 0.8359 0.9147 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1096 -2.8482 -1.2885 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7411 -3.3829 -0.8580 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5053 -3.2253 0.3930 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1359 -0.8189 -2.4278 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2271 0.2604 -1.5427 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7382 -1.3679 -1.9531 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6625 1.0673 -1.4421 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3726 2.2579 -1.5153 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2843 0.7980 -2.5063 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1078 2.8645 0.6264 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6646 2.5700 2.3076 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3996 2.8534 1.1054 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0203 -3.9467 0.5376 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 66 1 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 6 1 0 0 0 0
2 27 1 0 0 0 0
3 5 1 0 0 0 0
3 7 1 0 0 0 0
3 28 1 0 0 0 0
4 10 1 0 0 0 0
4 14 1 0 0 0 0
4 20 1 0 0 0 0
5 11 1 0 0 0 0
5 13 1 0 0 0 0
5 21 1 0 0 0 0
6 9 1 0 0 0 0
6 15 1 0 0 0 0
6 29 1 0 0 0 0
7 16 1 0 0 0 0
7 23 1 0 0 0 0
7 24 1 0 0 0 0
8 9 1 0 0 0 0
8 12 1 0 0 0 0
8 18 1 0 0 0 0
8 25 1 0 0 0 0
9 14 2 0 0 0 0
10 11 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 17 1 0 0 0 0
12 19 1 0 0 0 0
12 34 1 0 0 0 0
13 16 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 37 1 0 0 0 0
15 17 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
17 42 1 0 0 0 0
18 22 1 0 0 0 0
18 26 1 0 0 0 0
18 43 1 0 0 0 0
19 22 1 0 0 0 0
19 44 1 0 0 0 0
19 45 1 0 0 0 0
20 46 1 0 0 0 0
20 47 1 0 0 0 0
20 48 1 0 0 0 0
21 49 1 0 0 0 0
21 50 1 0 0 0 0
21 51 1 0 0 0 0
22 52 1 0 0 0 0
22 53 1 0 0 0 0
23 54 1 0 0 0 0
23 55 1 0 0 0 0
23 56 1 0 0 0 0
24 57 1 0 0 0 0
24 58 1 0 0 0 0
24 59 1 0 0 0 0
25 60 1 0 0 0 0
25 61 1 0 0 0 0
25 62 1 0 0 0 0
26 63 1 0 0 0 0
26 64 1 0 0 0 0
26 65 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,2S,3R,7R,10R,13S,14R,17R,18R)-4,4,7,10,13,14-hexamethylpentacyclo[10.7.0.02,10.03,7.013,17]nonadec-11-en-18-ol
4.2 InChl
InChI=1S/C25H40O/c1-15-7-8-17-19(26)13-16-18(25(15,17)6)14-24(5)12-11-23(4)10-9-22(2,3)21(23)20(16)24/h14-17,19-21,26H,7-13H2,1-6H3/t15-,16+,17+,19-,20+,21-,23-,24+,25+/m1/s1
4.3 InChlKey
MTPHZKXDFVMEDO-OZAVHGHOSA-N
4.4 Canonical SMILES
C[C@@H]1CC[C@@H]2[C@]1(C3=C[C@@]4(CC[C@]5(CCC([C@H]5[C@@H]4[C@H]3C[C@H]2O)(C)C)C)C)C
4.5 lsomeric SMILES
-
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
