3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
79 83 0 1 0 0 0 0 0999 V2000
6.5570 -1.3645 -0.9773 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7380 -0.1455 0.2534 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2331 -0.0377 -0.2551 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8970 1.0828 -0.2802 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8900 1.3797 -0.0957 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6047 0.9669 0.2400 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2253 -1.0369 0.4014 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5227 2.4272 0.2050 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9941 2.3941 0.6341 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1900 1.1392 0.7156 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0953 -1.4402 -0.3303 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1942 -0.4521 0.1386 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9966 -0.1951 1.4138 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6996 -0.6048 0.5201 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5329 2.0097 -0.4183 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6609 -0.2751 1.8098 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5300 0.4842 -0.2514 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8669 1.1042 -1.8467 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3994 -1.5016 -0.1630 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2994 1.9846 -1.4562 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1659 -1.6648 -0.6343 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9837 1.8970 0.0381 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0948 0.3946 -0.1534 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2802 -1.9952 0.1349 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7423 -0.4771 2.0638 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7736 -2.1343 0.3838 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5454 -1.0627 -0.3403 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3740 -2.4743 -1.6592 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2112 -2.5430 0.0507 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6943 0.9173 1.1604 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7283 1.2233 -1.3021 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1941 -0.2396 -1.3254 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5931 1.2122 1.3107 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7119 -1.8565 0.9133 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4089 3.1957 -0.5703 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9580 2.8158 1.0628 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0394 2.2190 1.7144 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4078 3.4064 0.5237 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0655 1.0755 0.0575 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3966 1.9388 1.4355 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3223 -1.5560 -1.3967 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5268 -2.3193 0.1645 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3875 -0.0426 2.3120 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9414 -0.6124 1.7637 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1745 3.0225 -0.2006 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5325 1.9031 -1.5087 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1845 -1.1649 2.1718 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6372 -0.3877 2.1773 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0772 0.5795 2.3394 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3126 0.2925 -1.3165 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8399 0.9411 -2.3064 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5147 2.0684 -2.2304 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1999 0.3395 -2.2581 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8052 -2.5052 -0.2342 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9410 2.8625 -1.3136 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4383 2.3169 -2.0400 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8601 1.2658 -2.0634 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7072 -0.8882 -1.1881 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5547 2.6582 -0.5017 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0636 2.1505 1.0998 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0919 -2.1848 -0.9312 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7763 -2.7929 0.6955 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7150 -0.7208 2.4899 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4781 0.5229 2.4181 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0323 -1.1743 2.5277 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1057 -3.1105 0.0111 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0268 -2.0961 1.4466 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7000 -3.1864 -1.1708 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0531 -3.0534 -2.2958 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7860 -1.8538 -2.3393 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7514 -3.2358 0.7635 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7548 -3.1435 -0.6878 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9688 -1.9537 0.5743 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4070 0.3228 2.0274 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7905 0.8800 1.1255 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4140 1.9580 1.3511 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5269 2.2937 -1.2012 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8194 1.1129 -1.3229 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3551 0.8958 -2.2793 H 0 0 0 0 0 0 0 0 0 0 0 0
1 27 2 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 11 1 0 0 0 0
2 16 1 0 0 0 0
3 5 1 0 0 0 0
3 7 1 0 0 0 0
3 32 1 0 0 0 0
4 6 1 0 0 0 0
4 8 1 0 0 0 0
4 18 1 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
5 20 1 0 0 0 0
6 12 1 0 0 0 0
6 15 1 0 0 0 0
6 33 1 0 0 0 0
7 13 1 0 0 0 0
7 21 1 0 0 0 0
7 34 1 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 13 1 0 0 0 0
10 39 1 0 0 0 0
10 40 1 0 0 0 0
11 19 1 0 0 0 0
11 41 1 0 0 0 0
11 42 1 0 0 0 0
12 14 1 0 0 0 0
12 19 2 0 0 0 0
13 43 1 0 0 0 0
13 44 1 0 0 0 0
14 17 1 0 0 0 0
14 24 1 0 0 0 0
14 25 1 0 0 0 0
15 22 1 0 0 0 0
15 45 1 0 0 0 0
15 46 1 0 0 0 0
16 47 1 0 0 0 0
16 48 1 0 0 0 0
16 49 1 0 0 0 0
17 22 1 0 0 0 0
17 23 1 0 0 0 0
17 50 1 0 0 0 0
18 51 1 0 0 0 0
18 52 1 0 0 0 0
18 53 1 0 0 0 0
19 54 1 0 0 0 0
20 55 1 0 0 0 0
20 56 1 0 0 0 0
20 57 1 0 0 0 0
21 28 1 0 0 0 0
21 29 1 0 0 0 0
21 58 1 0 0 0 0
22 59 1 0 0 0 0
22 60 1 0 0 0 0
23 27 1 0 0 0 0
23 30 1 0 0 0 0
23 31 1 0 0 0 0
24 26 1 0 0 0 0
24 61 1 0 0 0 0
24 62 1 0 0 0 0
25 63 1 0 0 0 0
25 64 1 0 0 0 0
25 65 1 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
28 68 1 0 0 0 0
28 69 1 0 0 0 0
28 70 1 0 0 0 0
29 71 1 0 0 0 0
29 72 1 0 0 0 0
29 73 1 0 0 0 0
30 74 1 0 0 0 0
30 75 1 0 0 0 0
30 76 1 0 0 0 0
31 77 1 0 0 0 0
31 78 1 0 0 0 0
31 79 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,3aS,5aS,5bS,7aR,11aS,13aR,13bS)-3a,5a,8,8,11a,13a-hexamethyl-1-propan-2-yl-2,3,4,5,5b,6,7,7a,10,11,13,13b-dodecahydro-1H-cyclopenta[a]chrysen-9-one
4.2 InChl
InChI=1S/C30H48O/c1-19(2)20-11-14-27(5)17-18-29(7)22-9-10-23-26(3,4)24(31)13-15-28(23,6)21(22)12-16-30(29,8)25(20)27/h12,19-20,22-23,25H,9-11,13-18H2,1-8H3/t20-,22+,23-,25-,27-,28+,29-,30+/m0/s1
4.3 InChlKey
VTRXZBXHHPHXRX-YFDCDDMRSA-N
4.4 Canonical SMILES
CC(C)C1CCC2(C1C3(CC=C4C(C3(CC2)C)CCC5C4(CCC(=O)C5(C)C)C)C)C
4.5 lsomeric SMILES
CC(C)[C@@H]1CC[C@@]2([C@H]1[C@]3(CC=C4[C@H]([C@@]3(CC2)C)CC[C@@H]5[C@@]4(CCC(=O)C5(C)C)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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 华北白前 |
Hancock Swallowwort |
Cynanchum hancockianum |
7. 相关靶点
8. 相关疾病
