3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
82 86 0 1 0 0 0 0 0999 V2000
5.6272 -1.6083 -1.0092 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8174 -2.9871 0.6777 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7871 1.5836 -0.6556 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8177 1.3353 1.3924 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1581 1.9107 0.3034 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9937 0.9235 -0.2982 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0634 1.2066 1.4072 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7419 0.1937 0.8690 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4778 0.5614 1.0028 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0210 -0.6163 0.4982 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8485 0.9437 -0.4653 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9530 0.1088 -0.5146 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0126 2.6038 -0.8152 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2360 0.3984 2.4309 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0621 1.7314 -1.0985 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7869 -0.5449 1.8136 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5275 2.4195 -0.7103 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2247 0.8865 -1.6218 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2253 0.4241 -1.0147 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0208 -2.1211 0.0758 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5657 -0.9813 1.1113 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5269 3.1234 1.0453 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3908 -0.1192 -1.2680 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8028 -1.0224 -1.1120 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4778 1.1302 2.0619 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8339 -2.1874 -1.2223 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3054 -1.1166 -0.7671 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9112 -1.5573 0.6464 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.8754 1.0641 0.2022 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4523 1.1670 -0.4521 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2699 0.6424 -2.5571 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7597 -2.9058 -0.0219 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3251 -3.6176 1.2249 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0525 -2.9727 -1.1595 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3840 2.0675 2.0151 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1584 1.0030 1.4849 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5568 -0.6646 1.4615 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1377 0.3913 -1.0892 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8262 3.6859 -0.8390 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7018 2.2751 -1.8104 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3061 1.1035 3.0756 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8840 -0.1513 3.1209 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5943 2.2435 -1.9474 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5055 2.5115 -0.4720 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2416 -1.3316 1.3040 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3583 -0.9956 2.6323 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9670 2.7897 -1.6401 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9275 3.0595 0.0822 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9119 1.5606 -2.1498 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8724 0.2134 -2.4093 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6479 -2.6432 0.8174 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3934 -1.3186 2.1401 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7814 -1.4562 0.5174 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2028 2.8141 1.8450 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0894 3.7646 0.3593 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2273 3.7770 1.5027 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2827 -0.8104 -0.7733 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1712 0.3494 -2.0796 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1716 -0.6524 -1.7885 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2388 -0.7670 -2.0842 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6312 -1.2930 -0.4440 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6438 2.2047 1.9391 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4529 0.6485 2.0585 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0896 0.9764 3.0769 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3687 -3.1391 -1.3186 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2584 -2.0483 -2.1394 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6480 -1.6400 -1.4749 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7131 -1.3075 1.3480 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7448 0.8185 0.5383 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2823 2.2470 -0.4021 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3324 1.0127 -1.0887 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3844 0.2190 -3.0444 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3248 1.7029 -2.8211 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1483 0.1690 -3.0089 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8053 -1.5347 -1.9611 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5969 -3.2462 1.5888 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6102 -3.0871 2.1354 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2415 -3.7749 1.2489 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8092 -4.5998 1.2679 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3976 2.2072 -0.2077 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1318 -3.5514 -1.1778 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3399 -2.5679 -2.1174 H 0 0 0 0 0 0 0 0 0 0 0 0
1 27 1 0 0 0 0
1 75 1 0 0 0 0
2 28 1 0 0 0 0
2 76 1 0 0 0 0
3 29 1 0 0 0 0
3 80 1 0 0 0 0
4 29 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 13 1 0 0 0 0
5 22 1 0 0 0 0
6 8 1 0 0 0 0
6 15 1 0 0 0 0
6 23 1 0 0 0 0
7 9 1 0 0 0 0
7 14 1 0 0 0 0
7 35 1 0 0 0 0
8 10 1 0 0 0 0
8 16 1 0 0 0 0
8 36 1 0 0 0 0
9 11 1 0 0 0 0
9 21 1 0 0 0 0
9 25 1 0 0 0 0
10 12 1 0 0 0 0
10 20 1 0 0 0 0
10 37 1 0 0 0 0
11 17 1 0 0 0 0
11 19 1 0 0 0 0
11 38 1 0 0 0 0
12 18 1 0 0 0 0
12 24 1 0 0 0 0
12 29 1 0 0 0 0
13 17 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
14 16 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
15 18 1 0 0 0 0
15 43 1 0 0 0 0
15 44 1 0 0 0 0
16 45 1 0 0 0 0
16 46 1 0 0 0 0
17 47 1 0 0 0 0
17 48 1 0 0 0 0
18 49 1 0 0 0 0
18 50 1 0 0 0 0
19 27 1 0 0 0 0
19 30 1 0 0 0 0
19 31 1 0 0 0 0
20 26 1 0 0 0 0
20 32 1 0 0 0 0
20 51 1 0 0 0 0
21 28 1 0 0 0 0
21 52 1 0 0 0 0
21 53 1 0 0 0 0
22 54 1 0 0 0 0
22 55 1 0 0 0 0
22 56 1 0 0 0 0
23 57 1 0 0 0 0
23 58 1 0 0 0 0
23 59 1 0 0 0 0
24 26 1 0 0 0 0
24 60 1 0 0 0 0
24 61 1 0 0 0 0
25 62 1 0 0 0 0
25 63 1 0 0 0 0
25 64 1 0 0 0 0
26 65 1 0 0 0 0
26 66 1 0 0 0 0
27 28 1 0 0 0 0
27 67 1 0 0 0 0
28 68 1 0 0 0 0
30 69 1 0 0 0 0
30 70 1 0 0 0 0
30 71 1 0 0 0 0
31 72 1 0 0 0 0
31 73 1 0 0 0 0
31 74 1 0 0 0 0
32 33 1 0 0 0 0
32 34 2 0 0 0 0
33 77 1 0 0 0 0
33 78 1 0 0 0 0
33 79 1 0 0 0 0
34 81 1 0 0 0 0
34 82 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,3aS,5aR,5bR,7aR,9R,10R,11aR,11bS,13aR,13bS)-9,10-dihydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid
4.2 InChl
InChI=1S/C30H48O4/c1-17(2)18-10-13-30(25(33)34)15-14-28(6)19(23(18)30)8-9-22-27(5)16-20(31)24(32)26(3,4)21(27)11-12-29(22,28)7/h18-24,31-32H,1,8-16H2,2-7H3,(H,33,34)/t18-,19+,20+,21-,22-,23-,24-,27-,28+,29+,30-/m0/s1
4.3 InChlKey
PFCVZKFJHRCLCC-WYLHXNPTSA-N
4.4 Canonical SMILES
CC(=C)[C@@H]1CC[C@]2([C@@H]1[C@H]3CC[C@@H]4[C@]([C@@]3(CC2)C)(CC[C@@H]5[C@@]4(C[C@H]([C@@H](C5(C)C)O)O)C)C)C(=O)O
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
