3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
73 76 0 1 0 0 0 0 0999 V2000
7.9606 -0.8934 -1.0416 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4519 0.1680 0.7483 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2764 1.0843 -0.2599 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9206 0.4731 0.3726 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8763 -0.4618 0.2325 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4808 2.4108 -0.1394 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9352 2.0017 0.1556 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7811 1.0162 -0.1311 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0051 -1.2756 0.4606 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3348 -0.3320 0.1435 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5362 0.6147 -0.6859 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9834 0.0024 1.3548 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1549 0.5249 2.2293 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5008 -1.3745 0.3705 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3999 -1.8542 -0.2312 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0634 2.0320 -0.3394 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5680 2.0939 -0.2981 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0676 0.5381 -0.7100 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2482 -0.2600 1.7248 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9259 -1.9493 -0.2947 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5417 -0.8448 -1.1459 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4153 0.3486 0.8935 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8657 -1.5114 1.5687 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7951 -0.3066 -0.4410 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2166 0.0231 -0.8574 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2957 -0.9731 -0.4468 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4591 1.1407 -1.5639 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4296 -2.0833 -1.4936 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6720 -0.3524 -0.1749 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0642 0.7107 -1.2771 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1016 0.0056 -0.6049 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4138 3.0017 -1.0590 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0922 3.0282 0.6787 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2947 2.5424 1.0386 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5912 2.2666 -0.6811 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4315 -1.6532 -0.4762 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3112 -1.9579 1.2566 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2028 0.4124 -1.7175 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8474 0.4937 2.3263 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6228 -0.1841 2.9186 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9161 0.5118 2.4546 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5193 1.5222 2.4959 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8992 -2.3638 0.5720 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9946 -2.0837 -1.2260 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0494 -2.6475 0.4400 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4200 2.7243 -1.1121 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4752 2.3811 0.6138 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1289 3.0701 -0.4825 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4718 1.2865 -1.4042 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4948 0.7962 0.2667 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8441 -1.0727 2.3410 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3290 -0.2417 1.8896 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8450 0.6749 2.1295 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3537 -1.9254 0.7151 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2147 -2.9265 -0.7020 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2809 -1.0016 -2.1995 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5264 1.4372 0.8177 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1247 0.0303 1.6692 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0838 -1.7565 2.2900 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6880 -2.0589 0.6381 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7890 -1.9098 2.0068 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6804 -1.3949 -0.3959 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1214 0.0314 -1.2366 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2454 -1.7776 -1.3291 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9786 -1.4335 0.4987 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4550 1.4082 -1.8968 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6548 1.8179 -1.8341 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7655 -1.6855 -2.4580 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1561 -2.8362 -1.1689 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4744 -2.5945 -1.6553 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5959 0.4733 0.5411 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3490 -1.1002 0.2532 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1402 0.0263 -1.0896 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
1 64 1 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 9 1 0 0 0 0
2 13 1 0 0 0 0
3 6 1 0 0 0 0
3 8 1 0 0 0 0
3 30 1 0 0 0 0
4 7 1 0 0 0 0
4 12 1 0 0 0 0
4 31 1 0 0 0 0
5 10 1 0 0 0 0
5 11 1 0 0 0 0
5 15 1 0 0 0 0
5 19 1 0 0 0 0
6 7 1 0 0 0 0
6 32 1 0 0 0 0
6 33 1 0 0 0 0
7 34 1 0 0 0 0
7 35 1 0 0 0 0
8 10 1 0 0 0 0
8 17 2 0 0 0 0
9 14 1 0 0 0 0
9 36 1 0 0 0 0
9 37 1 0 0 0 0
10 14 2 0 0 0 0
11 16 1 0 0 0 0
11 18 1 0 0 0 0
11 38 1 0 0 0 0
12 22 1 0 0 0 0
12 23 1 0 0 0 0
12 39 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
14 43 1 0 0 0 0
15 20 1 0 0 0 0
15 44 1 0 0 0 0
15 45 1 0 0 0 0
16 17 1 0 0 0 0
16 46 1 0 0 0 0
16 47 1 0 0 0 0
17 48 1 0 0 0 0
18 21 1 0 0 0 0
18 49 1 0 0 0 0
18 50 1 0 0 0 0
19 51 1 0 0 0 0
19 52 1 0 0 0 0
19 53 1 0 0 0 0
20 21 1 0 0 0 0
20 54 1 0 0 0 0
20 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
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 25 1 0 0 0 0
24 62 1 0 0 0 0
24 63 1 0 0 0 0
25 26 1 0 0 0 0
25 27 2 0 0 0 0
26 28 1 0 0 0 0
26 29 1 0 0 0 0
26 65 1 0 0 0 0
27 66 1 0 0 0 0
27 67 1 0 0 0 0
28 68 1 0 0 0 0
28 69 1 0 0 0 0
28 70 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
4. 国际命名与标识
4.1 IUPAC Name
(3S,5S,10S,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,4,5,6,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
4.2 InChl
InChI=1S/C28H44O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h10,14,18,20-22,24-25,29H,3,7-9,11-13,15-17H2,1-2,4-6H3/t20-,21+,22+,24-,25+,27+,28-/m1/s1
4.3 InChlKey
MOVFCUILMBMDSX-QKPORZECSA-N
4.4 Canonical SMILES
CC(C)C(=C)CCC(C)C1CCC2C1(CC=C3C2=CCC4C3(CCC(C4)O)C)C
4.5 lsomeric SMILES
C[C@H](CCC(=C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC=C3C2=CC[C@@H]4[C@@]3(CC[C@@H](C4)O)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
