3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
81 84 0 1 0 0 0 0 0999 V2000
-8.4608 -0.8839 -0.6922 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0091 0.9238 0.4248 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4856 -0.4916 0.0365 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8425 0.3724 -0.4336 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3725 0.2612 -0.0474 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4967 0.7963 0.0871 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9657 -0.6878 0.2498 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7625 1.9322 -0.4586 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2833 1.8159 -0.2698 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5572 -1.4041 0.6897 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7554 -1.2507 -0.0782 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8741 -0.6144 0.5900 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2381 1.0137 -1.0950 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4082 1.8843 0.6368 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2302 1.2518 1.9225 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9515 -2.0517 0.9569 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4847 -1.7479 0.8937 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2608 -1.5051 0.0777 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6432 0.8735 1.3535 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7372 0.7627 -0.9346 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0704 -0.7260 -0.9555 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8898 1.4548 0.6807 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2736 3.1569 -0.2075 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4484 1.0660 -0.6937 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8941 0.6188 -0.6197 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1766 -0.6645 0.1614 C 0 0 1 0 0 0 0 0 0 0 0 0
6.8511 1.3100 -1.2625 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7561 -1.8352 -0.6915 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0813 -0.3212 1.3546 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8200 -2.2301 -1.8416 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0262 -3.0801 0.1657 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3441 -0.6171 -1.0507 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7632 0.1415 -1.5077 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5971 0.7689 -1.0085 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5222 1.7699 -1.5169 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4831 2.9614 -0.2249 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5257 2.2168 0.7190 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7699 2.4796 -0.9942 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6300 -2.3695 0.1778 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3237 -1.6047 1.7417 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4803 -1.6377 -1.0724 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5622 -1.1215 -0.0928 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3326 -0.6044 1.5843 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9438 0.7010 -2.1056 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0569 2.0936 -1.0414 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1505 2.1363 1.6707 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0327 2.3102 2.1262 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2584 1.0560 2.2421 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4179 0.6633 2.5800 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0937 -3.1221 0.7629 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3128 -1.8666 1.9751 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8326 -2.4827 1.3562 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6055 -1.2578 1.0890 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4715 -2.5764 -0.0379 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9129 0.5394 2.0972 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6342 0.6153 1.7369 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6035 1.9679 1.3253 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1066 1.2177 -0.0072 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2840 1.2692 -1.7398 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8750 -1.1261 -1.9577 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4846 2.2908 1.0753 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0288 0.6513 1.4100 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2185 2.9495 -1.2810 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3874 3.7259 0.0806 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1219 3.8310 -0.0418 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8754 0.2572 -1.1554 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3616 1.9189 -1.3775 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6575 -1.8359 -0.7173 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2285 -1.0268 0.5804 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8883 0.9934 -1.2387 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6214 2.2081 -1.8259 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7124 -1.5233 -1.1311 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1167 -0.1478 1.0414 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7308 0.5771 1.8761 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0835 -1.1292 2.0932 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2364 -3.0661 -2.4140 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6742 -1.4003 -2.5401 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8375 -2.5340 -1.4643 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8251 -2.9013 0.8916 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3493 -3.9200 -0.4593 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1275 -3.3909 0.7092 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
1 68 1 0 0 0 0
2 3 1 0 0 0 0
2 6 1 0 0 0 0
2 8 1 0 0 0 0
2 15 1 0 0 0 0
3 7 1 0 0 0 0
3 10 1 0 0 0 0
3 32 1 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
4 9 1 0 0 0 0
4 33 1 0 0 0 0
5 11 1 0 0 0 0
5 13 1 0 0 0 0
5 19 1 0 0 0 0
6 12 1 0 0 0 0
6 14 1 0 0 0 0
6 34 1 0 0 0 0
7 17 2 0 0 0 0
8 9 1 0 0 0 0
8 35 1 0 0 0 0
8 36 1 0 0 0 0
9 37 1 0 0 0 0
9 38 1 0 0 0 0
10 12 1 0 0 0 0
10 39 1 0 0 0 0
10 40 1 0 0 0 0
11 16 1 0 0 0 0
11 18 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 20 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 23 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 17 1 0 0 0 0
16 50 1 0 0 0 0
16 51 1 0 0 0 0
17 52 1 0 0 0 0
18 21 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
19 56 1 0 0 0 0
19 57 1 0 0 0 0
20 21 1 0 0 0 0
20 58 1 0 0 0 0
20 59 1 0 0 0 0
21 60 1 0 0 0 0
22 24 1 0 0 0 0
22 61 1 0 0 0 0
22 62 1 0 0 0 0
23 63 1 0 0 0 0
23 64 1 0 0 0 0
23 65 1 0 0 0 0
24 25 1 0 0 0 0
24 66 1 0 0 0 0
24 67 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 69 1 0 0 0 0
27 70 1 0 0 0 0
27 71 1 0 0 0 0
28 30 1 0 0 0 0
28 31 1 0 0 0 0
28 72 1 0 0 0 0
29 73 1 0 0 0 0
29 74 1 0 0 0 0
29 75 1 0 0 0 0
30 76 1 0 0 0 0
30 77 1 0 0 0 0
30 78 1 0 0 0 0
31 79 1 0 0 0 0
31 80 1 0 0 0 0
31 81 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S,5S,9R,10S,13R,14R,17R)-17-[(2R,6R)-6,7-dimethyl-5-methylideneoctan-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
4.2 InChl
InChI=1S/C30H50O/c1-19(2)22(5)20(3)8-9-21(4)26-12-13-27-25-11-10-23-18-24(31)14-16-29(23,6)28(25)15-17-30(26,27)7/h11,19,21-24,26-28,31H,3,8-10,12-18H2,1-2,4-7H3/t21-,22-,23+,24+,26-,27+,28+,29+,30-/m1/s1
4.3 InChlKey
PPCOUYTUIFBZFH-JWOYFODFSA-N
4.4 Canonical SMILES
C[C@H](CCC(=C)[C@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CC[C@@H](C4)O)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
