3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
77 81 0 1 0 0 0 0 0999 V2000
-2.9639 -2.5177 1.0450 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4312 0.9688 0.8197 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8319 -0.3551 -0.6310 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6153 -0.6690 0.0891 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5245 0.8432 0.1521 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4739 0.6570 0.0422 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0104 1.1162 -0.2350 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0274 0.5557 0.3601 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7744 -0.2171 -0.0598 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7767 -1.6083 -0.6202 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6382 2.0980 0.2078 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7520 1.8066 0.7845 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3869 -1.8136 -0.6422 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2540 -1.3229 -0.9659 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6365 -0.6456 -0.4488 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7914 1.9694 0.7945 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2443 0.1935 -0.1450 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8677 -1.9765 -0.2627 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6287 0.0099 -2.1357 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3732 -1.1518 1.5532 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2652 1.5222 0.6484 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7103 1.8946 -0.1355 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2041 1.7916 -1.6157 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3243 0.4613 1.8770 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1653 -0.7120 -0.3421 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9907 1.7224 -0.9633 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8985 0.6107 -0.4519 C 0 0 2 0 0 0 0 0 0 0 0 0
6.1972 -0.8186 0.4018 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8905 -1.8396 -0.2425 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2534 -1.3107 -0.5428 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1129 -1.2624 1.6647 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6026 0.5190 1.1957 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4766 0.9519 -1.0150 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5854 -0.5726 0.9664 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3966 -2.3740 -1.3076 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7812 -2.0683 0.3720 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5185 2.5449 -0.7837 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1149 2.8634 0.8318 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6534 1.5764 1.8507 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3344 2.7326 0.7310 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8663 -2.7653 -0.4760 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3831 -1.6481 -1.7210 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8326 -2.2404 -0.8050 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3712 -1.0732 -2.0238 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4655 -0.4010 -1.5110 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4554 1.7543 1.8168 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6781 3.0472 0.6364 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5031 0.4047 -1.1909 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2898 -2.7277 -0.9423 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1512 0.9795 -2.2881 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5651 0.0348 -2.6894 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0389 -0.7346 -2.6728 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2250 -0.4689 2.1562 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2890 -1.2877 2.1177 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1217 -2.1274 1.5787 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8350 2.2739 0.0888 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7313 1.4517 1.6372 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0220 2.4788 -0.7590 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9321 2.5421 0.7233 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2368 1.0823 -2.4422 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4236 2.5277 -1.8239 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1502 2.3423 -1.6777 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0666 -0.4962 2.3203 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8002 1.2392 2.4408 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3867 0.5999 2.0927 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5296 2.6779 -0.9659 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7160 1.5182 -2.0064 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7450 0.5064 -1.1422 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4879 -3.3655 1.0519 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9750 -1.8038 -0.2037 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4387 -2.8225 -0.1937 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7919 -1.7837 -1.4159 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8757 -0.4774 -0.8849 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9135 -2.0488 -0.0749 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8129 -1.9990 2.0458 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3571 -0.9063 2.3561 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9074 1.8100 0.7132 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 69 1 0 0 0 0
2 27 1 0 0 0 0
2 77 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 10 1 0 0 0 0
3 19 1 0 0 0 0
4 6 1 0 0 0 0
4 13 1 0 0 0 0
4 20 1 0 0 0 0
5 7 1 0 0 0 0
5 11 1 0 0 0 0
5 32 1 0 0 0 0
6 8 1 0 0 0 0
6 12 1 0 0 0 0
6 33 1 0 0 0 0
7 9 1 0 0 0 0
7 16 1 0 0 0 0
7 23 1 0 0 0 0
8 15 1 0 0 0 0
8 22 1 0 0 0 0
8 24 1 0 0 0 0
9 14 1 0 0 0 0
9 17 1 0 0 0 0
9 34 1 0 0 0 0
10 14 1 0 0 0 0
10 35 1 0 0 0 0
10 36 1 0 0 0 0
11 12 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 18 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
14 44 1 0 0 0 0
15 18 1 0 0 0 0
15 25 1 0 0 0 0
15 45 1 0 0 0 0
16 21 1 0 0 0 0
16 46 1 0 0 0 0
16 47 1 0 0 0 0
17 21 1 0 0 0 0
17 28 1 0 0 0 0
17 48 1 0 0 0 0
18 49 1 0 0 0 0
19 50 1 0 0 0 0
19 51 1 0 0 0 0
19 52 1 0 0 0 0
20 53 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
21 57 1 0 0 0 0
22 26 1 0 0 0 0
22 58 1 0 0 0 0
22 59 1 0 0 0 0
23 60 1 0 0 0 0
23 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 27 1 0 0 0 0
25 29 2 0 0 0 0
26 27 1 0 0 0 0
26 66 1 0 0 0 0
26 67 1 0 0 0 0
27 68 1 0 0 0 0
28 30 1 0 0 0 0
28 31 2 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
4. 国际命名与标识
4.1 IUPAC Name
(3R,3aS,5aR,5bR,7R,7aR,9S,11aR,11bR,13aR,13bS)-5a,5b,11a,13b-tetramethyl-8-methylidene-3-prop-1-en-2-yl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysene-7,9-diol
4.2 InChl
InChI=1S/C29H46O2/c1-17(2)19-10-13-26(4)20(19)11-15-28(6)23(26)8-9-24-27(5)14-12-21(30)18(3)25(27)22(31)16-29(24,28)7/h19-25,30-31H,1,3,8-16H2,2,4-7H3/t19-,20-,21-,22+,23+,24+,25+,26-,27+,28+,29+/m0/s1
4.3 InChlKey
SSBVUUVGCIMTCL-BQTYIAINSA-N
4.4 Canonical SMILES
CC(=C)C1CCC2(C1CCC3(C2CCC4C3(CC(C5C4(CCC(C5=C)O)C)O)C)C)C
4.5 lsomeric SMILES
CC(=C)[C@@H]1CC[C@]2([C@H]1CC[C@@]3([C@@H]2CC[C@H]4[C@]3(C[C@H]([C@@H]5[C@@]4(CC[C@@H](C5=C)O)C)O)C)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
