3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
75 79 0 1 0 0 0 0 0999 V2000
-2.0168 -2.5670 -2.2481 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8536 -0.9564 2.9704 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3917 1.8587 1.0822 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3422 -4.7248 -0.5431 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3632 1.3683 -2.8401 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2823 -0.9392 0.8678 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7821 0.7137 0.0995 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9313 -1.0027 -0.3989 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0284 -0.3247 0.3485 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2339 -0.3718 -0.8527 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7021 -2.4434 -0.8542 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3518 -2.4685 0.6141 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9785 1.4558 -0.6025 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0317 -0.0851 0.1436 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4674 -0.2968 0.1796 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2263 -2.8529 -0.7384 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6517 1.6779 0.3838 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7355 -0.2052 0.9905 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2828 1.1350 0.6443 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2056 0.4005 1.0705 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4184 -0.7544 2.3973 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3072 2.7803 0.1068 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2256 0.0689 1.4367 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8018 0.9118 -0.9812 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7996 3.0140 0.3950 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0991 3.7128 0.1368 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5943 -3.4190 -0.0680 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3764 0.1785 -1.0708 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4127 0.8782 0.2450 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2557 0.6187 -0.7390 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3512 -1.4583 -0.5006 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5106 0.8692 -1.7290 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0328 2.0166 -0.6996 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6950 1.8445 -1.3507 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6666 -0.6330 2.1046 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0668 0.0436 -1.8562 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9959 -1.1496 -0.9701 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1900 -3.0149 1.3969 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3871 -2.8305 0.6729 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6645 1.7128 -1.6255 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0956 -3.9297 -0.9007 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3612 -2.3945 -1.5442 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8463 -1.0941 1.6205 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6540 0.6640 1.6560 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8488 1.2720 1.6400 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7329 0.2547 2.6821 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1097 -1.4715 2.8542 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6491 2.5896 1.1312 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1354 3.2902 -0.4010 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9590 -0.7279 1.2720 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6754 0.8039 2.1124 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3910 -0.3848 1.9809 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9523 3.6694 0.5796 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2587 4.4810 0.9020 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0182 4.2346 -0.8246 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6560 -3.2164 -0.2401 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4046 -3.3828 1.0094 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4774 0.1137 -1.6729 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8313 0.0457 -0.3335 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2160 1.2224 0.9083 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7063 0.4003 0.2342 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0663 -0.3274 -1.2534 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0034 1.1622 -1.3276 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5648 -1.7835 -1.1916 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2834 -1.4320 -1.0746 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4458 -2.2457 0.2547 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8045 2.1126 -1.4720 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0207 2.9621 -0.1439 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4699 2.5455 -2.1504 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5140 -1.8907 -2.7341 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1397 -1.4997 1.6327 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8356 -0.9845 2.7225 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4060 -0.1885 2.7803 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7616 -0.8387 3.9311 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9116 -5.3303 -0.0386 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 70 1 0 0 0 0
2 21 1 0 0 0 0
2 74 1 0 0 0 0
3 19 2 0 0 0 0
4 27 1 0 0 0 0
4 75 1 0 0 0 0
5 32 2 0 0 0 0
6 9 1 0 0 0 0
6 12 1 0 0 0 0
6 15 1 0 0 0 0
6 21 1 0 0 0 0
7 10 1 0 0 0 0
7 13 1 0 0 0 0
7 17 1 0 0 0 0
7 23 1 0 0 0 0
8 9 2 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
9 19 1 0 0 0 0
10 36 1 0 0 0 0
10 37 1 0 0 0 0
11 16 1 0 0 0 0
11 27 1 0 0 0 0
12 16 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
13 22 1 0 0 0 0
13 30 1 0 0 0 0
13 40 1 0 0 0 0
14 18 1 0 0 0 0
14 20 1 0 0 0 0
14 24 1 0 0 0 0
14 31 1 0 0 0 0
15 18 1 0 0 0 0
15 28 2 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
17 19 1 0 0 0 0
17 25 2 0 0 0 0
18 43 1 0 0 0 0
18 44 1 0 0 0 0
20 29 1 0 0 0 0
20 35 1 0 0 0 0
20 45 1 0 0 0 0
21 46 1 0 0 0 0
21 47 1 0 0 0 0
22 26 1 0 0 0 0
22 48 1 0 0 0 0
22 49 1 0 0 0 0
23 50 1 0 0 0 0
23 51 1 0 0 0 0
23 52 1 0 0 0 0
24 32 1 0 0 0 0
24 34 2 0 0 0 0
25 26 1 0 0 0 0
25 53 1 0 0 0 0
26 54 1 0 0 0 0
26 55 1 0 0 0 0
27 56 1 0 0 0 0
27 57 1 0 0 0 0
28 32 1 0 0 0 0
28 58 1 0 0 0 0
29 33 1 0 0 0 0
29 59 1 0 0 0 0
29 60 1 0 0 0 0
30 61 1 0 0 0 0
30 62 1 0 0 0 0
30 63 1 0 0 0 0
31 64 1 0 0 0 0
31 65 1 0 0 0 0
31 66 1 0 0 0 0
33 34 1 0 0 0 0
33 67 1 0 0 0 0
33 68 1 0 0 0 0
34 69 1 0 0 0 0
35 71 1 0 0 0 0
35 72 1 0 0 0 0
35 73 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4S,4aR,5S,8R)-8-[(8S,8aR)-8,8a-dimethyl-4-oxo-1,6,7,8-tetrahydronaphthalen-2-yl]-5-hydroxy-5,8-bis(hydroxymethyl)-4,4a-dimethyl-2,3,4,6,7,10-hexahydroanthracen-9-one
4.2 InChl
InChI=1S/C30H40O5/c1-18-7-5-9-21-24(33)13-20(14-27(18,21)3)29(16-31)11-12-30(35,17-32)23-15-28(4)19(2)8-6-10-22(28)26(34)25(23)29/h9-10,13,18-19,31-32,35H,5-8,11-12,14-17H2,1-4H3/t18-,19-,27+,28+,29+,30+/m0/s1
4.3 InChlKey
ZXTFCVATBJFEBU-XXAMNUPESA-N
4.4 Canonical SMILES
C[C@H]1CCC=C2[C@@]1(CC(=CC2=O)[C@@]3(CC[C@](C4=C3C(=O)C5=CCC[C@@H]([C@]5(C4)C)C)(CO)O)CO)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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 生地黄 |
Fresh rehmannia root |
Radix Rehmanniae |
7. 相关靶点
8. 相关疾病
