3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
75 78 0 1 0 0 0 0 0999 V2000
0.7083 -1.4385 1.0873 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1096 -3.2863 -1.1018 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3895 -1.7958 -1.5362 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4410 0.9846 -0.5870 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.4621 -0.0457 -0.6246 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1713 -1.0180 0.5092 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2966 0.9182 0.5984 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0605 0.8446 -0.7452 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5493 1.1875 -0.6065 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2096 0.1866 0.3965 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7555 0.4482 0.5574 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1297 0.5954 0.0787 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9130 -0.1099 1.5691 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4299 0.1221 1.7414 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4369 0.4260 -0.8525 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2014 1.6746 -1.6966 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2555 1.1600 -1.9684 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2414 1.4184 -1.2257 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7589 1.3868 -1.8431 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4491 -0.6170 1.4564 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3353 2.3224 1.2595 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2770 0.8554 1.0443 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5135 -0.9930 -1.4551 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0214 1.8183 1.2340 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4885 -2.0122 0.8463 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1762 -1.9918 -0.5128 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6533 0.5030 0.4444 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0664 0.0569 2.3359 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8024 -0.9792 0.0996 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1887 -1.3153 -0.4241 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5786 -1.2455 0.2738 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2678 -0.0608 -0.3525 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0120 -0.1892 -1.1249 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6398 2.2077 -0.2201 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0950 -0.8101 -0.0506 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1463 -0.4624 -0.2145 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4756 -0.0577 2.5662 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8277 -0.7019 2.3439 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5895 1.0400 2.3148 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4756 0.7681 -0.7353 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4418 2.7415 -1.6287 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3374 1.3710 -2.7397 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0639 0.2055 -2.4728 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8403 1.9387 -2.6195 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8049 0.8640 -1.9844 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7530 2.3752 -1.0709 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9382 2.4223 -1.5298 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2215 1.2910 -2.8332 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4869 -0.3055 1.6424 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9814 -0.6645 2.4456 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1654 2.3200 2.2328 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3539 2.6747 1.4419 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1540 3.0875 0.6489 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3200 1.9204 1.3045 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5205 -1.3665 -1.7315 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0773 -0.9664 -2.3971 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0956 2.0377 1.2588 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6731 1.8281 2.2720 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5393 2.6514 0.7173 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0266 -2.6935 1.5170 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4790 -2.4309 0.7582 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2354 -1.7341 -0.3942 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0972 -2.0505 1.7349 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8410 1.1035 -0.4542 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4233 0.8134 1.1609 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3881 0.5726 3.0183 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7120 -0.9620 2.1570 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0087 -0.0252 2.8919 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0905 -1.2742 -0.6780 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6239 -1.6185 0.9708 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5404 -3.9085 -0.4911 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9066 -0.6598 1.4215 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6978 -2.1082 -0.3883 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0413 -1.4465 1.2441 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9126 1.7418 -0.9952 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 63 1 0 0 0 0
2 26 1 0 0 0 0
2 71 1 0 0 0 0
3 30 2 0 0 0 0
4 32 1 0 0 0 0
4 75 1 0 0 0 0
5 32 2 0 0 0 0
6 30 1 0 0 0 0
6 31 1 0 0 0 0
6 72 1 0 0 0 0
7 8 1 0 0 0 0
7 12 1 0 0 0 0
7 13 1 0 0 0 0
7 21 1 0 0 0 0
8 9 1 0 0 0 0
8 16 1 0 0 0 0
8 33 1 0 0 0 0
9 10 1 0 0 0 0
9 17 1 0 0 0 0
9 34 1 0 0 0 0
10 11 1 0 0 0 0
10 14 1 0 0 0 0
10 35 1 0 0 0 0
11 15 1 0 0 0 0
11 20 1 0 0 0 0
11 24 1 0 0 0 0
12 18 1 0 0 0 0
12 22 1 0 0 0 0
12 36 1 0 0 0 0
13 14 1 0 0 0 0
13 37 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
15 19 1 0 0 0 0
15 23 1 0 0 0 0
15 40 1 0 0 0 0
16 18 1 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 43 1 0 0 0 0
17 44 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
19 47 1 0 0 0 0
19 48 1 0 0 0 0
20 25 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
21 52 1 0 0 0 0
21 53 1 0 0 0 0
22 27 1 0 0 0 0
22 28 1 0 0 0 0
22 54 1 0 0 0 0
23 26 1 0 0 0 0
23 55 1 0 0 0 0
23 56 1 0 0 0 0
24 57 1 0 0 0 0
24 58 1 0 0 0 0
24 59 1 0 0 0 0
25 26 1 0 0 0 0
25 60 1 0 0 0 0
25 61 1 0 0 0 0
26 62 1 0 0 0 0
27 29 1 0 0 0 0
27 64 1 0 0 0 0
27 65 1 0 0 0 0
28 66 1 0 0 0 0
28 67 1 0 0 0 0
28 68 1 0 0 0 0
29 30 1 0 0 0 0
29 69 1 0 0 0 0
29 70 1 0 0 0 0
31 32 1 0 0 0 0
31 73 1 0 0 0 0
31 74 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[[(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]acetic acid
4.2 InChl
InChI=1S/C26H43NO5/c1-15(4-9-23(30)27-14-24(31)32)19-7-8-20-18-6-5-16-12-17(28)10-11-25(16,2)21(18)13-22(29)26(19,20)3/h15-22,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16-,17-,18+,19-,20+,21+,22+,25+,26-/m1/s1
4.3 InChlKey
WVULKSPCQVQLCU-BUXLTGKBSA-N
4.4 Canonical SMILES
CC(CCC(=O)NCC(=O)O)C1CCC2C1(C(CC3C2CCC4C3(CCC(C4)O)C)O)C
4.5 lsomeric SMILES
C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)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 |
| 牛黄 |
Cow-bezoar |
Calculus Bovis |
7. 相关靶点
8. 相关疾病
