3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
77 80 0 1 0 0 0 0 0999 V2000
6.8856 -1.0273 -0.5744 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3120 0.4957 -2.2583 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6188 0.2211 1.0222 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7821 1.1223 0.0923 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7196 1.0733 0.3919 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2263 -0.3933 0.2700 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0325 0.5608 0.4901 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1729 -1.2282 0.7833 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7671 -0.5032 0.6084 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4997 2.4674 0.1488 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3335 -1.4036 1.0421 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9874 2.0932 0.2835 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4964 1.9830 -0.5717 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2081 0.1131 1.3467 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4883 0.5724 2.5251 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5560 0.6288 -0.0646 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2869 -1.8725 0.0771 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9672 1.7156 -0.5934 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0158 -0.4177 2.1337 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0588 0.4811 -0.1256 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8083 -2.0147 0.0851 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5724 0.4791 0.7217 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4735 -0.8780 -0.6825 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1441 -1.4032 1.5687 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8639 -0.1675 -0.6399 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2276 0.1809 -1.1680 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6330 -0.0932 -1.2350 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2116 -0.6519 -1.5571 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9318 0.1176 -0.5176 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5212 -0.0987 -2.0547 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1415 -2.1524 -1.5477 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9055 0.7566 -0.9414 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8987 1.4398 1.4089 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1133 -0.6612 -0.7934 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1244 0.1021 -0.5046 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3895 -1.5286 -0.2498 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6795 -1.9436 1.4312 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1751 3.0596 1.0117 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3199 3.0659 -0.7501 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5077 -1.3248 2.1191 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6079 -2.4269 0.7616 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4278 2.6391 1.1256 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5424 2.3761 -0.6179 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3334 3.0292 -0.2856 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1196 1.8727 -1.5963 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1755 0.6038 2.3274 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0334 -0.1372 3.1546 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4515 0.5541 2.8717 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8752 1.5703 2.7546 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8637 -2.6956 0.6651 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9410 -2.0211 -0.9550 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5768 2.4754 -1.0768 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0823 -0.3910 2.3812 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6049 -1.2854 2.6599 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5689 0.4821 2.5686 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4809 0.6160 0.8787 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4938 1.2916 -0.7215 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1879 -2.0506 1.1137 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0932 -2.9751 -0.3623 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6507 1.5698 0.6290 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3645 0.1886 1.4258 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1895 -0.9585 -1.7407 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8730 -1.9538 0.6626 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4597 -1.6627 2.3789 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1200 -1.7834 1.8951 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7280 -1.2479 -0.5733 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1389 0.1915 -1.3790 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4120 1.2524 -1.2421 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4954 -0.8182 -0.4885 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7402 0.4840 0.4940 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5245 0.8652 -1.0526 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3448 -0.4507 -1.4248 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7049 -0.4268 -3.0831 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5431 0.9962 -2.0472 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9194 -2.5595 -0.8929 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1858 -2.5494 -1.2020 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3065 -2.5412 -2.5583 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
1 27 1 0 0 0 0
2 27 2 0 0 0 0
3 4 1 0 0 0 0
3 7 1 0 0 0 0
3 8 1 0 0 0 0
3 15 1 0 0 0 0
4 5 1 0 0 0 0
4 10 1 0 0 0 0
4 32 1 0 0 0 0
5 6 1 0 0 0 0
5 13 1 0 0 0 0
5 33 1 0 0 0 0
6 9 1 0 0 0 0
6 11 1 0 0 0 0
6 34 1 0 0 0 0
7 12 1 0 0 0 0
7 14 1 0 0 0 0
7 35 1 0 0 0 0
8 11 1 0 0 0 0
8 36 1 0 0 0 0
8 37 1 0 0 0 0
9 16 1 0 0 0 0
9 17 1 0 0 0 0
9 19 1 0 0 0 0
10 12 1 0 0 0 0
10 38 1 0 0 0 0
10 39 1 0 0 0 0
11 40 1 0 0 0 0
11 41 1 0 0 0 0
12 42 1 0 0 0 0
12 43 1 0 0 0 0
13 18 1 0 0 0 0
13 44 1 0 0 0 0
13 45 1 0 0 0 0
14 22 1 0 0 0 0
14 24 1 0 0 0 0
14 46 1 0 0 0 0
15 47 1 0 0 0 0
15 48 1 0 0 0 0
15 49 1 0 0 0 0
16 18 2 0 0 0 0
16 20 1 0 0 0 0
17 21 1 0 0 0 0
17 50 1 0 0 0 0
17 51 1 0 0 0 0
18 52 1 0 0 0 0
19 53 1 0 0 0 0
19 54 1 0 0 0 0
19 55 1 0 0 0 0
20 23 1 0 0 0 0
20 56 1 0 0 0 0
20 57 1 0 0 0 0
21 23 1 0 0 0 0
21 58 1 0 0 0 0
21 59 1 0 0 0 0
22 25 1 0 0 0 0
22 60 1 0 0 0 0
22 61 1 0 0 0 0
23 62 1 0 0 0 0
24 63 1 0 0 0 0
24 64 1 0 0 0 0
24 65 1 0 0 0 0
25 26 1 0 0 0 0
25 66 1 0 0 0 0
25 67 1 0 0 0 0
26 28 2 0 0 0 0
26 68 1 0 0 0 0
27 29 1 0 0 0 0
28 30 1 0 0 0 0
28 31 1 0 0 0 0
29 69 1 0 0 0 0
29 70 1 0 0 0 0
29 71 1 0 0 0 0
30 72 1 0 0 0 0
30 73 1 0 0 0 0
30 74 1 0 0 0 0
31 75 1 0 0 0 0
31 76 1 0 0 0 0
31 77 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
4.2 InChl
InChI=1S/C29H46O2/c1-19(2)8-7-9-20(3)25-12-13-26-24-11-10-22-18-23(31-21(4)30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8,10,20,23-27H,7,9,11-18H2,1-6H3/t20-,23+,24+,25-,26+,27+,28+,29-/m1/s1
4.3 InChlKey
OBQGEVWZIBSVFW-VEVYEIKRSA-N
4.4 Canonical SMILES
C[C@H](CCC=C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OC(=O)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
