3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
80 84 0 1 0 0 0 0 0999 V2000
3.2188 -1.3267 1.9659 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2666 2.9349 -0.9807 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0215 -3.6415 -0.4381 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0974 1.4582 -2.2645 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9792 1.0513 -0.0692 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7451 -0.3394 -0.2077 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4678 0.7446 0.6272 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2771 -0.2229 -0.5463 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8609 0.7263 0.5460 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8094 2.0969 0.7576 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2244 -0.3162 -0.1917 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7568 -0.3648 -0.2245 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3167 2.1418 0.4532 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4897 0.9733 0.0893 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2897 2.0550 0.7724 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9388 -1.3164 -1.0881 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3789 0.4660 0.6256 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7619 1.8443 1.1234 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1987 -1.4102 -0.2643 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7616 1.7053 -1.4732 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5515 -1.2195 -0.9360 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3495 -1.5635 0.5657 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2974 0.1499 2.0594 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5738 0.1969 -2.0084 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3562 -1.0114 0.3001 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9456 0.7351 0.5714 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8532 -1.8008 0.2061 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5834 -0.4699 -0.1173 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8982 0.6934 2.0549 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2415 1.2775 -0.3432 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5773 1.7867 -1.1898 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9062 -2.8025 -0.6979 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9454 -2.7139 -1.0366 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5875 -2.5178 1.3595 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7373 -0.7975 0.7902 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4745 0.3583 1.5163 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3967 3.1046 0.6229 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7233 1.8923 1.8273 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9912 -0.6165 -1.2698 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8040 2.7829 1.1972 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5031 2.6042 -0.5189 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8403 2.6893 1.5471 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2652 2.6475 -0.1444 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1556 -1.1748 -2.1496 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2184 -2.3461 -0.8504 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2364 2.8291 1.2234 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8437 1.3941 2.1186 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1351 1.1058 -2.1380 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2958 2.6921 -1.3981 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6972 1.8916 -1.9958 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1135 -1.9501 -1.5149 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7908 -2.4839 0.3522 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3515 0.7547 2.6954 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2450 0.0942 2.5986 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1003 -0.8699 2.0506 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6594 1.2769 -2.1365 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5173 -0.2193 -2.3840 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8170 -0.1569 -2.7111 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1942 -1.6585 0.5228 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9652 0.5641 1.6555 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5892 1.6078 0.4119 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5844 -0.2861 -1.1999 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6402 -0.5345 0.1707 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3534 0.0897 2.7903 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7977 1.7445 2.3474 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9575 0.4228 2.1380 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1640 2.3500 -0.1330 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9729 1.1287 -1.3904 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2982 0.9998 -0.2490 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0617 -3.2040 -0.1329 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6854 -2.8389 -1.7687 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4884 -3.6910 -0.8430 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9895 -2.8873 -1.3217 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4360 -2.2759 -1.9014 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0682 -3.4401 1.6433 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6630 -1.8826 2.2488 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6090 -2.7901 1.0696 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3573 -1.6838 2.2391 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3346 3.4749 -1.7967 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7813 -4.5365 -0.7332 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
1 78 1 0 0 0 0
2 31 1 0 0 0 0
2 79 1 0 0 0 0
3 32 1 0 0 0 0
3 80 1 0 0 0 0
4 31 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 10 1 0 0 0 0
5 20 1 0 0 0 0
6 8 1 0 0 0 0
6 16 1 0 0 0 0
6 35 1 0 0 0 0
7 11 1 0 0 0 0
7 15 1 0 0 0 0
7 23 1 0 0 0 0
8 9 1 0 0 0 0
8 19 1 0 0 0 0
8 24 1 0 0 0 0
9 13 1 0 0 0 0
9 17 1 0 0 0 0
9 36 1 0 0 0 0
10 13 1 0 0 0 0
10 37 1 0 0 0 0
10 38 1 0 0 0 0
11 12 1 0 0 0 0
11 21 2 0 0 0 0
12 14 1 0 0 0 0
12 22 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
14 18 1 0 0 0 0
14 26 1 0 0 0 0
14 31 1 0 0 0 0
15 18 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
16 21 1 0 0 0 0
16 44 1 0 0 0 0
16 45 1 0 0 0 0
17 25 1 0 0 0 0
17 29 1 0 0 0 0
17 30 1 0 0 0 0
18 46 1 0 0 0 0
18 47 1 0 0 0 0
19 25 2 0 0 0 0
19 32 1 0 0 0 0
20 48 1 0 0 0 0
20 49 1 0 0 0 0
20 50 1 0 0 0 0
21 51 1 0 0 0 0
22 27 1 0 0 0 0
22 52 1 0 0 0 0
23 53 1 0 0 0 0
23 54 1 0 0 0 0
23 55 1 0 0 0 0
24 56 1 0 0 0 0
24 57 1 0 0 0 0
24 58 1 0 0 0 0
25 59 1 0 0 0 0
26 28 1 0 0 0 0
26 60 1 0 0 0 0
26 61 1 0 0 0 0
27 28 1 0 0 0 0
27 33 1 0 0 0 0
27 34 1 0 0 0 0
28 62 1 0 0 0 0
28 63 1 0 0 0 0
29 64 1 0 0 0 0
29 65 1 0 0 0 0
29 66 1 0 0 0 0
30 67 1 0 0 0 0
30 68 1 0 0 0 0
30 69 1 0 0 0 0
32 70 1 0 0 0 0
32 71 1 0 0 0 0
33 72 1 0 0 0 0
33 73 1 0 0 0 0
33 74 1 0 0 0 0
34 75 1 0 0 0 0
34 76 1 0 0 0 0
34 77 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3aS,5aR,5bS,7aR,11S,11aS,13aS,13bS)-11-hydroxy-1-(hydroxymethyl)-3,3,5a,5b,10,10,13b-heptamethyl-4,5,6,7,8,9,11,11a,13,13a-decahydro-3aH-cyclopenta[a]chrysene-7a-carboxylic acid
4.2 InChl
InChI=1S/C30H46O4/c1-25(2)12-14-30(24(33)34)15-13-27(5)19(22(30)23(25)32)8-9-21-28(27,6)11-10-20-26(3,4)16-18(17-31)29(20,21)7/h8,16,20-23,31-32H,9-15,17H2,1-7H3,(H,33,34)/t20-,21-,22+,23-,27+,28+,29-,30-/m0/s1
4.3 InChlKey
ABBHOGULYDHHCV-XENLZXDWSA-N
4.4 Canonical SMILES
CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(C(=CC5(C)C)CO)C)C)C2C1O)C)C(=O)O)C
4.5 lsomeric SMILES
C[C@@]12CC[C@@H]3[C@@]([C@H]1CC=C4[C@]2(CC[C@@]5([C@H]4[C@@H](C(CC5)(C)C)O)C(=O)O)C)(C(=CC3(C)C)CO)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
